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PUBCHEM-ZINC06382287

 MMsINC code: MMs03696998
Type: Neutral
Formula: C23H25NO5
SMILES:   OC1=C(C(=O)c2cc(ccc2C)C)C(N(CCCOC)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C23H25NO5/c1-14-5-6-15(2)18(13-14)21(26)19-20(16-7-9-17(25)10-8-16)24(11-4-12-29-3)23(28)22(19)27/h5-10,13,20,25,27H,4,11-12H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.7929  SlogP: 3.71934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.256644  Sterimol/B1: 3.83497  Sterimol/B2: 5.59828  Sterimol/B3: 6.31921
  Sterimol/B4: 6.53475  Sterimol/L: 16.4082 
 
 Surface and Volume Properties
  Accessible surface: 647.282  Positive charged surface: 434.398  Negative charged surface: 212.884  Volume: 386.375
  Hydrophobic surface: 481.093  Hydrophilic surface: 166.189
 
 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


MMs03697001
PUBCHEM-ZINC06382287


MMs03697000
PUBCHEM-ZINC06382287


MMs03696999
PUBCHEM-ZINC06382287