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PUBCHEM-ZINC05428045

 MMsINC code: MMs03267537
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C10H11NO3/c1-2-9(12)11-8-5-3-7(4-6-8)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.7655  SlogP: 1.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224905  Sterimol/B1: 2.55383  Sterimol/B2: 2.66111  Sterimol/B3: 3.08988
  Sterimol/B4: 4.97354  Sterimol/L: 13.9248 
 
 Surface and Volume Properties
  Accessible surface: 404.24  Positive charged surface: 251.5  Negative charged surface: 152.741  Volume: 182.125
  Hydrophobic surface: 242.545  Hydrophilic surface: 161.695
 
 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


MMs03267538
PUBCHEM-ZINC05428045