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PUBCHEM-ZINC02032121

 MMsINC code: MMs02859166
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N1CC1)C(CC)CC
InChI:   InChI=1/C8H15NO/c1-3-7(4-2)8(10)9-5-6-9/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -1.2473  SlogP: 1.2648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175145  Sterimol/B1: 2.42358  Sterimol/B2: 3.00387  Sterimol/B3: 3.85915
  Sterimol/B4: 6.42009  Sterimol/L: 9.95588 
 
 Surface and Volume Properties
  Accessible surface: 363.004  Positive charged surface: 246.501  Negative charged surface: 116.503  Volume: 162.5
  Hydrophobic surface: 292.042  Hydrophilic surface: 70.962
 
 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.