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ENAMINE-ZINC00136305

 MMsINC code: MMs01225114
Type: Neutral
Formula: C8H13NO2
SMILES:   O=C(NO)C12CC(CC1)CC2
InChI:   InChI=1/C8H13NO2/c10-7(9-11)8-3-1-6(5-8)2-4-8/h6,11H,1-5H2,(H,9,10)/t6-,8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -1.62674  SlogP: 1.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27816  Sterimol/B1: 2.39806  Sterimol/B2: 2.65461  Sterimol/B3: 4.10054
  Sterimol/B4: 4.8776  Sterimol/L: 10.5287 
 
 Surface and Volume Properties
  Accessible surface: 337.288  Positive charged surface: 232.798  Negative charged surface: 104.491  Volume: 151
  Hydrophobic surface: 221.513  Hydrophilic surface: 115.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.