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SIAL-ZINC00393170

 MMsINC code: MMs03912177
Type: Neutral
Formula: C10H17NO
SMILES:   O=C(N)C1C2C(CC1)CCCC2
InChI:   InChI=1/C10H17NO/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h7-9H,1-6H2,(H2,11,12)/t7-,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=21.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -3.16724  SlogP: 1.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223151  Sterimol/B1: 3.42819  Sterimol/B2: 3.70151  Sterimol/B3: 3.86589
  Sterimol/B4: 4.09116  Sterimol/L: 11.1084 
 
 Surface and Volume Properties
  Accessible surface: 358.736  Positive charged surface: 277.362  Negative charged surface: 81.3736  Volume: 176.625
  Hydrophobic surface: 262.812  Hydrophilic surface: 95.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.