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ASINEX-ZINC05000140

 MMsINC code: MMs00429153
Type: Neutral
Formula: C9H11NO
SMILES:   O(CC=C)c1ccc(N)cc1
InChI:   InChI=1/C9H11NO/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6H,1,7,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -1.65237  SlogP: 1.8336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214845  Sterimol/B1: 2.097  Sterimol/B2: 3.07996  Sterimol/B3: 3.4301
  Sterimol/B4: 4.2699  Sterimol/L: 13.1062 
 
 Surface and Volume Properties
  Accessible surface: 363.58  Positive charged surface: 225.421  Negative charged surface: 138.159  Volume: 157.375
  Hydrophobic surface: 233.883  Hydrophilic surface: 129.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.