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CHEMBRIDGE-ZINC04833752

 MMsINC code: MMs00795845
Type: Neutral
Formula: C12H13NO3
SMILES:   OC(=O)Cc1ccc(NC(=O)C2CC2)cc1
InChI:   InChI=1/C12H13NO3/c14-11(15)7-8-1-5-10(6-2-8)13-12(16)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,13,16)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -1.9267  SlogP: 1.66217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453244  Sterimol/B1: 2.71718  Sterimol/B2: 2.77768  Sterimol/B3: 3.63527
  Sterimol/B4: 4.85433  Sterimol/L: 15.2048 
 
 Surface and Volume Properties
  Accessible surface: 449.355  Positive charged surface: 279.497  Negative charged surface: 169.859  Volume: 211.125
  Hydrophobic surface: 269.333  Hydrophilic surface: 180.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00795846
CHEMBRIDGE-ZINC04833752