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AURORAFEINCHEMIE-ZINC04023368

 MMsINC code: MMs00460841
Type: Neutral
Formula: C10H17NO
SMILES:   O=C1CC(NC2C1CCCC2)C
InChI:   InChI=1/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=16.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -1.07265  SlogP: 1.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220561  Sterimol/B1: 1.9939  Sterimol/B2: 3.20711  Sterimol/B3: 4.35947
  Sterimol/B4: 5.0431  Sterimol/L: 9.88559 
 
 Surface and Volume Properties
  Accessible surface: 359.827  Positive charged surface: 268.897  Negative charged surface: 90.9296  Volume: 176.25
  Hydrophobic surface: 286.954  Hydrophilic surface: 72.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00460842
AURORAFEINCHEMIE-ZINC04023368