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PUBCHEM-ZINC06241700

 MMsINC code: MMs03632588
Type: Neutral
Formula: C12H13NO3
SMILES:   OC(=O)c1ccc(NC(=O)C2CCC2)cc1
InChI:   InChI=1/C12H13NO3/c14-11(8-2-1-3-8)13-10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.38045  SlogP: 2.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509353  Sterimol/B1: 2.69265  Sterimol/B2: 3.19018  Sterimol/B3: 3.27858
  Sterimol/B4: 4.8972  Sterimol/L: 13.9963 
 
 Surface and Volume Properties
  Accessible surface: 437.309  Positive charged surface: 147.755  Negative charged surface: 122.018  Volume: 207.875
  Hydrophobic surface: 307.042  Hydrophilic surface: 130.267
 
 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


MMs03632589
PUBCHEM-ZINC06241700