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PUBCHEM-ZINC05158038

 MMsINC code: MMs03214364
Type: Neutral
Formula: C11H11NO3
SMILES:   OC(=O)CNC(=O)c1ccc(cc1)C=C
InChI:   InChI=1/C11H11NO3/c1-2-8-3-5-9(6-4-8)11(15)12-7-10(13)14/h2-6H,1,7H2,(H,12,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -2.62354  SlogP: 1.144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00506808  Sterimol/B1: 2.27825  Sterimol/B2: 2.3722  Sterimol/B3: 2.3779
  Sterimol/B4: 5.74413  Sterimol/L: 14.7858 
 
 Surface and Volume Properties
  Accessible surface: 422.928  Positive charged surface: 224.976  Negative charged surface: 197.951  Volume: 196.375
  Hydrophobic surface: 233.631  Hydrophilic surface: 189.297
 
 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


MMs03214365
PUBCHEM-ZINC05158038