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NCID-ZINC01732445

 MMsINC code: MMs02355195
Type: Neutral
Formula: C10H19NO
SMILES:   O=C(N1C(CCC1C)C)CCC
InChI:   InChI=1/C10H19NO/c1-4-5-10(12)11-8(2)6-7-9(11)3/h8-9H,4-7H2,1-3H3/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.58827  SlogP: 2.1859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13601  Sterimol/B1: 3.22317  Sterimol/B2: 3.48827  Sterimol/B3: 3.89104
  Sterimol/B4: 4.4041  Sterimol/L: 11.9826 
 
 Surface and Volume Properties
  Accessible surface: 387.326  Positive charged surface: 285.688  Negative charged surface: 101.638  Volume: 192.625
  Hydrophobic surface: 302.674  Hydrophilic surface: 84.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.