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CHEMBRIDGE-ZINC04649179

 MMsINC code: MMs00774250
Type: Neutral
Formula: C11H11NO3
SMILES:   OC(=O)c1ccccc1NC(=O)C1CC1
InChI:   InChI=1/C11H11NO3/c13-10(7-5-6-7)12-9-4-2-1-3-8(9)11(14)15/h1-4,7H,5-6H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.86523  SlogP: 1.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474628  Sterimol/B1: 2.99175  Sterimol/B2: 3.10376  Sterimol/B3: 3.41502
  Sterimol/B4: 6.4304  Sterimol/L: 12.3221 
 
 Surface and Volume Properties
  Accessible surface: 413.428  Positive charged surface: 246.026  Negative charged surface: 167.402  Volume: 193
  Hydrophobic surface: 252.354  Hydrophilic surface: 161.074
 
 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


MMs00774251
CHEMBRIDGE-ZINC04649179