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CHEMBRIDGE-ZINC04777401

 MMsINC code: MMs00786581
Type: Neutral
Formula: C12H23NO2
SMILES:   O1C(CN(CC1C)C(=O)CCCCC)C
InChI:   InChI=1/C12H23NO2/c1-4-5-6-7-12(14)13-8-10(2)15-11(3)9-13/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -2.35781  SlogP: 2.2025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635874  Sterimol/B1: 2.84238  Sterimol/B2: 3.81743  Sterimol/B3: 3.88124
  Sterimol/B4: 3.9764  Sterimol/L: 15.5808 
 
 Surface and Volume Properties
  Accessible surface: 466.706  Positive charged surface: 362.149  Negative charged surface: 104.558  Volume: 231.875
  Hydrophobic surface: 364.876  Hydrophilic surface: 101.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.