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CHEMBRIDGE-ZINC00451827

 MMsINC code: MMs00618992
Type: Neutral
Formula: C17H19NO4
SMILES:   O(C)c1cc(NC(=O)Cc2ccc(OC)cc2)cc(OC)c1
InChI:   InChI=1/C17H19NO4/c1-20-14-6-4-12(5-7-14)8-17(19)18-13-9-15(21-2)11-16(10-13)22-3/h4-7,9-11H,8H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -3.56748  SlogP: 2.89357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454689  Sterimol/B1: 3.74274  Sterimol/B2: 3.90998  Sterimol/B3: 3.99071
  Sterimol/B4: 6.15863  Sterimol/L: 18.0218 
 
 Surface and Volume Properties
  Accessible surface: 576.769  Positive charged surface: 435.582  Negative charged surface: 141.187  Volume: 294.625
  Hydrophobic surface: 507.068  Hydrophilic surface: 69.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.