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PUBCHEM-ZINC06294803

 MMsINC code: MMs03663267
Type: Neutral
Formula: C25H21NO5
SMILES:   O(C)c1cc(ccc1O)C1N(Cc2ccccc2)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C25H21NO5/c1-31-20-14-18(12-13-19(20)27)22-21(23(28)17-10-6-3-7-11-17)24(29)25(30)26(22)15-16-8-4-2-5-9-16/h2-14,22,27,29H,15H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.445 g/mol  logS: -5.31893  SlogP: 4.5412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173181  Sterimol/B1: 2.50157  Sterimol/B2: 2.88965  Sterimol/B3: 5.50917
  Sterimol/B4: 9.83281  Sterimol/L: 15.624 
 
 Surface and Volume Properties
  Accessible surface: 631.718  Positive charged surface: 390.78  Negative charged surface: 240.938  Volume: 389.5
  Hydrophobic surface: 461.992  Hydrophilic surface: 169.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03663268
PUBCHEM-ZINC06294803


MMs03663269
PUBCHEM-ZINC06294803


MMs03663271
PUBCHEM-ZINC06294803


MMs03663270
PUBCHEM-ZINC06294803