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PUBCHEM-ZINC06092601

 MMsINC code: MMs03538737
Type: Neutral
Formula: C13H11NO3
SMILES:   OC(=O)c1ccc(cc1)\C=C\C(=O)CCC#N
InChI:   InChI=1/C13H11NO3/c14-9-1-2-12(15)8-5-10-3-6-11(7-4-10)13(16)17/h3-8H,1-2H2,(H,16,17)/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -2.30622  SlogP: 2.27088  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00730855  Sterimol/B1: 2.3741  Sterimol/B2: 2.376  Sterimol/B3: 2.5312
  Sterimol/B4: 5.29411  Sterimol/L: 16.7138 
 
 Surface and Volume Properties
  Accessible surface: 462.392  Positive charged surface: 251.994  Negative charged surface: 210.399  Volume: 219.5
  Hydrophobic surface: 257.269  Hydrophilic surface: 205.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03538738
PUBCHEM-ZINC06092601