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PUBCHEM-ZINC01458773

 MMsINC code: MMs02808171
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N(CCC)CCC)C1CCCC1
InChI:   InChI=1/C12H23NO/c1-3-9-13(10-4-2)12(14)11-7-5-6-8-11/h11H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.05438  SlogP: 2.8252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105828  Sterimol/B1: 2.52848  Sterimol/B2: 3.17034  Sterimol/B3: 3.21417
  Sterimol/B4: 7.60647  Sterimol/L: 12.4079 
 
 Surface and Volume Properties
  Accessible surface: 453.351  Positive charged surface: 342.499  Negative charged surface: 110.852  Volume: 228.25
  Hydrophobic surface: 387.178  Hydrophilic surface: 66.173
 
 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.