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CHEMBRIDGE-ZINC02734440

 MMsINC code: MMs00714168
Type: Neutral
Formula: C12H23NO2
SMILES:   O(CC(=O)N(CC)C1CCCCC1)CC
InChI:   InChI=1/C12H23NO2/c1-3-13(12(14)10-15-4-2)11-8-6-5-7-9-11/h11H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -1.92532  SlogP: 2.2041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117677  Sterimol/B1: 2.5039  Sterimol/B2: 3.31756  Sterimol/B3: 4.21906
  Sterimol/B4: 7.09957  Sterimol/L: 13.9797 
 
 Surface and Volume Properties
  Accessible surface: 463.957  Positive charged surface: 364.389  Negative charged surface: 99.5682  Volume: 232.625
  Hydrophobic surface: 393.885  Hydrophilic surface: 70.072
 
 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.