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PUBCHEM-ZINC06760922

 MMsINC code: MMs03854193
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O=C([O-])C[NH2+]CCCCC1CCC([NH3+])CC1
InChI:   InChI=1/C12H24N2O2/c13-11-6-4-10(5-7-11)3-1-2-8-14-9-12(15)16/h10-11,14H,1-9,13H2,(H,15,16)/p+1/t10-,11-

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Potential Energy
Epot(MMFF94)=16.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -1.52081  SlogP: -1.7293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416875  Sterimol/B1: 2.44768  Sterimol/B2: 3.2374  Sterimol/B3: 3.42576
  Sterimol/B4: 5.30745  Sterimol/L: 17.4117 
 
 Surface and Volume Properties
  Accessible surface: 504.005  Positive charged surface: 410.893  Negative charged surface: 93.1114  Volume: 246.625
  Hydrophobic surface: 311.962  Hydrophilic surface: 192.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs03854192
PUBCHEM-ZINC06760922