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PUBCHEM-ZINC06451586

 MMsINC code: MMs03740524
Type: Ionized
Formula: C8H19N2O2+
SMILES:   O=C([O-])C([NH3+])CCCC[NH+](C)C
InChI:   InChI=1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: 0.00739  SlogP: -3.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855151  Sterimol/B1: 2.36302  Sterimol/B2: 2.45387  Sterimol/B3: 4.21949
  Sterimol/B4: 4.39687  Sterimol/L: 13.726 
 
 Surface and Volume Properties
  Accessible surface: 409.024  Positive charged surface: 338.588  Negative charged surface: 70.436  Volume: 187.625
  Hydrophobic surface: 212.958  Hydrophilic surface: 196.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03740523
PUBCHEM-ZINC06451586