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CHEMBRIDGE-ZINC03003440

 MMsINC code: MMs00751363
Type: Neutral
Formula: C12H23NO2
SMILES:   O(CCNC(=O)CCC1CCCCC1)C
InChI:   InChI=1/C12H23NO2/c1-15-10-9-13-12(14)8-7-11-5-3-2-4-6-11/h11H,2-10H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -3.10416  SlogP: 2.1095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357618  Sterimol/B1: 2.59509  Sterimol/B2: 2.86759  Sterimol/B3: 3.06631
  Sterimol/B4: 5.41885  Sterimol/L: 15.9349 
 
 Surface and Volume Properties
  Accessible surface: 490.487  Positive charged surface: 416.759  Negative charged surface: 73.7275  Volume: 232
  Hydrophobic surface: 435.47  Hydrophilic surface: 55.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.