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PUBCHEM-ZINC02048624

 MMsINC code: MMs02865856
Type: Ionized
Formula: C9H21N2O3+
SMILES:   O(CC(O)C)C(=O)NCCC[NH+](C)C
InChI:   InChI=1/C9H20N2O3/c1-8(12)7-14-9(13)10-5-4-6-11(2)3/h8,12H,4-7H2,1-3H3,(H,10,13)/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.70238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.278 g/mol  logS: -0.03987  SlogP: -1.372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606858  Sterimol/B1: 2.60166  Sterimol/B2: 3.18218  Sterimol/B3: 3.75912
  Sterimol/B4: 4.02038  Sterimol/L: 15.4706 
 
 Surface and Volume Properties
  Accessible surface: 470.243  Positive charged surface: 400.866  Negative charged surface: 69.3779  Volume: 217
  Hydrophobic surface: 293.197  Hydrophilic surface: 177.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02865855
PUBCHEM-ZINC02048624