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CHEMBRIDGE-ZINC04894113

 MMsINC code: MMs00809321
Type: Neutral
Formula: C13H23NO
SMILES:   O=C(NCCC=1CCCCC=1)CC(C)C
InChI:   InChI=1/C13H23NO/c1-11(2)10-13(15)14-9-8-12-6-4-3-5-7-12/h6,11H,3-5,7-10H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=18.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.333 g/mol  logS: -2.97003  SlogP: 3.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594926  Sterimol/B1: 3.01798  Sterimol/B2: 3.40229  Sterimol/B3: 3.49672
  Sterimol/B4: 4.15539  Sterimol/L: 15.9763 
 
 Surface and Volume Properties
  Accessible surface: 485.887  Positive charged surface: 372.644  Negative charged surface: 113.243  Volume: 238.375
  Hydrophobic surface: 392.676  Hydrophilic surface: 93.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.