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PUBCHEM-ZINC05732555

 MMsINC code: MMs03363906
Type: Ionized
Formula: C6H13N2O2-
SMILES:   O=C([O-])C(N(N)C(C)C)C
InChI:   InChI=1/C6H14N2O2/c1-4(2)8(7)5(3)6(9)10/h4-5H,7H2,1-3H3,(H,9,10)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=45.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: -0.57533  SlogP: -1.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287559  Sterimol/B1: 2.50748  Sterimol/B2: 3.30681  Sterimol/B3: 4.26223
  Sterimol/B4: 4.91133  Sterimol/L: 9.60973 
 
 Surface and Volume Properties
  Accessible surface: 331.405  Positive charged surface: 207.039  Negative charged surface: 124.366  Volume: 150
  Hydrophobic surface: 162.935  Hydrophilic surface: 168.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs03363905
PUBCHEM-ZINC05732555