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PUBCHEM-ZINC05284548

 MMsINC code: MMs03232523
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1N(CCC1)CC(C)C
InChI:   InChI=1/C8H15NO/c1-7(2)6-9-5-3-4-8(9)10/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.10359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.6204  SlogP: 1.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154646  Sterimol/B1: 2.25607  Sterimol/B2: 2.62109  Sterimol/B3: 3.77951
  Sterimol/B4: 4.8081  Sterimol/L: 10.3622 
 
 Surface and Volume Properties
  Accessible surface: 346.466  Positive charged surface: 257.941  Negative charged surface: 88.5243  Volume: 159
  Hydrophobic surface: 273.421  Hydrophilic surface: 73.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.