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PUBCHEM-ZINC03608995

 MMsINC code: MMs03021121
Type: Ionized
Formula: C15H32NO2+
SMILES:   O(C(=O)C(CC(C)(C)C)(C)C)CC[NH+](CC)CC
InChI:   InChI=1/C15H31NO2/c1-8-16(9-2)10-11-18-13(17)15(6,7)12-14(3,4)5/h8-12H2,1-7H3/p+1

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Potential Energy
Epot(MMFF94)=46.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.426 g/mol  logS: -3.20018  SlogP: 1.9167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165553  Sterimol/B1: 2.80503  Sterimol/B2: 4.21312  Sterimol/B3: 4.76045
  Sterimol/B4: 6.01632  Sterimol/L: 14.4753 
 
 Surface and Volume Properties
  Accessible surface: 530.037  Positive charged surface: 401.866  Negative charged surface: 128.172  Volume: 304
  Hydrophobic surface: 386.506  Hydrophilic surface: 143.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03021120
PUBCHEM-ZINC03608995