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NCID-ZINC05519219

 MMsINC code: MMs02469955
Type: Neutral
Formula: C8H13NO
SMILES:   O=C1C2N(C(CC1)CC2)C
InChI:   InChI=1/C8H13NO/c1-9-6-2-4-7(9)8(10)5-3-6/h6-7H,2-5H2,1H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=36.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.198 g/mol  logS: -0.60469  SlogP: 0.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.452237  Sterimol/B1: 2.32615  Sterimol/B2: 3.37812  Sterimol/B3: 4.13222
  Sterimol/B4: 4.17119  Sterimol/L: 8.73974 
 
 Surface and Volume Properties
  Accessible surface: 311.61  Positive charged surface: 233.314  Negative charged surface: 78.2962  Volume: 145.375
  Hydrophobic surface: 261.985  Hydrophilic surface: 49.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02469956
NCID-ZINC05519219