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AURORAFEINCHEMIE-ZINC06778495

 MMsINC code: MMs00481164
Type: Neutral
Formula: C25H23NO5
SMILES:   O(C)c1ccccc1CN1C(C(c2c(cccc2)C1=O)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C25H23NO5/c1-30-18-13-11-16(12-14-18)23-22(25(28)29)19-8-4-5-9-20(19)24(27)26(23)15-17-7-3-6-10-21(17)31-2/h3-14,22-23H,15H2,1-2H3,(H,28,29)/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -5.11585  SlogP: 4.6312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134974  Sterimol/B1: 3.35228  Sterimol/B2: 4.29501  Sterimol/B3: 5.24417
  Sterimol/B4: 7.42849  Sterimol/L: 16.2232 
 
 Surface and Volume Properties
  Accessible surface: 633.508  Positive charged surface: 427.799  Negative charged surface: 205.709  Volume: 390.5
  Hydrophobic surface: 541.698  Hydrophilic surface: 91.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00481165
AURORAFEINCHEMIE-ZINC06778495