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ASINEX-ZINC00043644

 MMsINC code: MMs00063270
Type: Neutral
Formula: C10H9NO3
SMILES:   o1c(ccc1\C=C(/C#N)\C(OC)=O)C
InChI:   InChI=1/C10H9NO3/c1-7-3-4-9(14-7)5-8(6-11)10(12)13-2/h3-5H,1-2H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.72435  SlogP: 1.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012153  Sterimol/B1: 2.37617  Sterimol/B2: 2.51218  Sterimol/B3: 3.01034
  Sterimol/B4: 5.68587  Sterimol/L: 13.3981 
 
 Surface and Volume Properties
  Accessible surface: 406.847  Positive charged surface: 250.195  Negative charged surface: 156.653  Volume: 182.875
  Hydrophobic surface: 305.742  Hydrophilic surface: 101.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.