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ENAMINE-ZINC03197494

 MMsINC code: MMs01303286
Type: Neutral
Formula: C10H11NO2
SMILES:   o1cccc1\C=C/1\CCC=C\1NO
InChI:   InChI=1/C10H11NO2/c12-11-10-5-1-3-8(10)7-9-4-2-6-13-9/h2,4-7,11-12H,1,3H2/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.60422  SlogP: 2.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696786  Sterimol/B1: 2.73115  Sterimol/B2: 3.04891  Sterimol/B3: 3.70497
  Sterimol/B4: 5.05929  Sterimol/L: 11.5487 
 
 Surface and Volume Properties
  Accessible surface: 374.007  Positive charged surface: 224.675  Negative charged surface: 149.332  Volume: 172.25
  Hydrophobic surface: 291.96  Hydrophilic surface: 82.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.