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PUBCHEM-ZINC05160437

 MMsINC code: MMs03216060
Type: Neutral
Formula: C9H19N2O3+
SMILES:   OC(=O)CC(NC(=O)C)C[N+](C)(C)C
InChI:   InChI=1/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8H,5-6H2,1-4H3,(H-,10,12,13,14)/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=61.6353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: 0.58426  SlogP: -0.328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214136  Sterimol/B1: 2.08869  Sterimol/B2: 3.32236  Sterimol/B3: 3.33397
  Sterimol/B4: 6.77186  Sterimol/L: 11.5583 
 
 Surface and Volume Properties
  Accessible surface: 405.431  Positive charged surface: 314.213  Negative charged surface: 91.2185  Volume: 202.125
  Hydrophobic surface: 236.644  Hydrophilic surface: 168.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03216061
PUBCHEM-ZINC05160437