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PUBCHEM-ZINC05133518

 MMsINC code: MMs03208432
Type: Ionized
Formula: C8H16NO+
SMILES:   OC1C2CCC(CC2)C1[NH3+]
InChI:   InChI=1/C8H15NO/c9-7-5-1-3-6(4-2-5)8(7)10/h5-8,10H,1-4,9H2/p+1/t5-,6+,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=27.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.222 g/mol  logS: -0.31239  SlogP: -0.2222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.560897  Sterimol/B1: 2.61924  Sterimol/B2: 2.73525  Sterimol/B3: 4.23517
  Sterimol/B4: 5.04734  Sterimol/L: 8.63469 
 
 Surface and Volume Properties
  Accessible surface: 318.462  Positive charged surface: 276.401  Negative charged surface: 42.0613  Volume: 151.25
  Hydrophobic surface: 226.129  Hydrophilic surface: 92.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03208431
PUBCHEM-ZINC05133518