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SIAL-ZINC04530123

 MMsINC code: MMs03917434
Type: Neutral
Formula: C10H7NO2
SMILES:   OC(=O)\C=C/c1cc(ccc1)C#N
InChI:   InChI=1/C10H7NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-6H,(H,12,13)/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.171 g/mol  logS: -2.21103  SlogP: 1.65608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12356  Sterimol/B1: 2.31064  Sterimol/B2: 2.96008  Sterimol/B3: 3.3452
  Sterimol/B4: 6.54966  Sterimol/L: 10.1538 
 
 Surface and Volume Properties
  Accessible surface: 362.416  Positive charged surface: 190.449  Negative charged surface: 171.967  Volume: 165.25
  Hydrophobic surface: 205.031  Hydrophilic surface: 157.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.