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PUBCHEM-ZINC01532908

 MMsINC code: MMs02813794
Type: Ionized
Formula: C9H20N2O3
SMILES:   OC(C(N)C(=O)[O-])CCC[N+](C)(C)C
InChI:   InChI=1/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=42.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.27 g/mol  logS: 0.4933  SlogP: -2.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899182  Sterimol/B1: 2.29768  Sterimol/B2: 2.80842  Sterimol/B3: 3.89876
  Sterimol/B4: 5.06628  Sterimol/L: 14.0644 
 
 Surface and Volume Properties
  Accessible surface: 427.585  Positive charged surface: 336.59  Negative charged surface: 90.9945  Volume: 210.25
  Hydrophobic surface: 219.211  Hydrophilic surface: 208.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02813793
PUBCHEM-ZINC01532908