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CHEMBRIDGE-ZINC01644652

 MMsINC code: MMs00694842
Type: Neutral
Formula: C13H15NO3
SMILES:   OC(=O)\C=C\C(=O)NC(Cc1ccccc1)C
InChI:   InChI=1/C13H15NO3/c1-10(9-11-5-3-2-4-6-11)14-12(15)7-8-13(16)17/h2-8,10H,9H2,1H3,(H,14,15)(H,16,17)/b8-7+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.42135  SlogP: 1.37457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116626  Sterimol/B1: 2.05501  Sterimol/B2: 3.36366  Sterimol/B3: 3.49282
  Sterimol/B4: 8.50061  Sterimol/L: 13.4776 
 
 Surface and Volume Properties
  Accessible surface: 477.015  Positive charged surface: 267.816  Negative charged surface: 209.198  Volume: 232.875
  Hydrophobic surface: 318.25  Hydrophilic surface: 158.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00694843
CHEMBRIDGE-ZINC01644652