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PUBCHEM-ZINC03122129

 MMsINC code: MMs02996735
Type: Neutral
Formula: C11H11NO
SMILES:   O(CC#N)C\C=C\c1ccccc1
InChI:   InChI=1/C11H11NO/c12-8-10-13-9-4-7-11-5-2-1-3-6-11/h1-7H,9-10H2/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.215 g/mol  logS: -2.38427  SlogP: 2.23998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310615  Sterimol/B1: 3.20789  Sterimol/B2: 3.27126  Sterimol/B3: 3.41443
  Sterimol/B4: 4.3569  Sterimol/L: 14.5273 
 
 Surface and Volume Properties
  Accessible surface: 419.686  Positive charged surface: 241.513  Negative charged surface: 178.174  Volume: 186.375
  Hydrophobic surface: 292.673  Hydrophilic surface: 127.013
 
 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.