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NCID-ZINC01585379

 MMsINC code: MMs02241764
Type: Neutral
Formula: C8H15NO
SMILES:   OC1C2N(C(CC1)CC2)C
InChI:   InChI=1/C8H15NO/c1-9-6-2-4-7(9)8(10)5-3-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=38.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.39065  SlogP: 0.6039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409811  Sterimol/B1: 2.44209  Sterimol/B2: 3.08948  Sterimol/B3: 4.10927
  Sterimol/B4: 4.63025  Sterimol/L: 8.96038 
 
 Surface and Volume Properties
  Accessible surface: 319.734  Positive charged surface: 265.603  Negative charged surface: 54.1304  Volume: 150.625
  Hydrophobic surface: 270.707  Hydrophilic surface: 49.027
 
 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


MMs02241765
NCID-ZINC01585379