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CHEMBRIDGE-ZINC02839829

 MMsINC code: MMs00724135
Type: Neutral
Formula: C17H19NO4
SMILES:   O(CCNC(=O)c1cc(OC)ccc1)c1cc(OC)ccc1
InChI:   InChI=1/C17H19NO4/c1-20-14-6-3-5-13(11-14)17(19)18-9-10-22-16-8-4-7-15(12-16)21-2/h3-8,11-12H,9-10H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -3.47649  SlogP: 2.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315685  Sterimol/B1: 2.91128  Sterimol/B2: 3.52062  Sterimol/B3: 3.59825
  Sterimol/B4: 6.32394  Sterimol/L: 18.9793 
 
 Surface and Volume Properties
  Accessible surface: 587.695  Positive charged surface: 412.404  Negative charged surface: 175.29  Volume: 295.25
  Hydrophobic surface: 522.505  Hydrophilic surface: 65.19
 
 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.