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AURORAFEINCHEMIE-ZINC04028679

 MMsINC code: MMs00463027
Type: Neutral
Formula: C10H19NO
SMILES:   OC1CC(NC2C1CCCC2)C
InChI:   InChI=1/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/t7-,8+,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=21.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.17846  SlogP: 1.2879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20274  Sterimol/B1: 2.91131  Sterimol/B2: 3.45017  Sterimol/B3: 3.48368
  Sterimol/B4: 5.11797  Sterimol/L: 10.5605 
 
 Surface and Volume Properties
  Accessible surface: 363.581  Positive charged surface: 290.867  Negative charged surface: 72.7149  Volume: 180.5
  Hydrophobic surface: 280.141  Hydrophilic surface: 83.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00463028
AURORAFEINCHEMIE-ZINC04028679