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PUBCHEM-ZINC04100369

 MMsINC code: MMs03091533
Type: Ionized
Formula: C10H20NO+
SMILES:   OC1CC2[NH+](C(C1)CC2)C(C)C
InChI:   InChI=1/C10H19NO/c1-7(2)11-8-3-4-9(11)6-10(12)5-8/h7-10,12H,3-6H2,1-2H3/p+1/t8-,9+,10+

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Potential Energy
Epot(MMFF94)=28.9213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -1.02068  SlogP: -0.0346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308831  Sterimol/B1: 2.50556  Sterimol/B2: 2.99509  Sterimol/B3: 4.1139
  Sterimol/B4: 4.87517  Sterimol/L: 10.6045 
 
 Surface and Volume Properties
  Accessible surface: 369.002  Positive charged surface: 290.268  Negative charged surface: 78.7345  Volume: 191.625
  Hydrophobic surface: 290.538  Hydrophilic surface: 78.464
 
 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:


MMs03091532
PUBCHEM-ZINC04100369