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PUBCHEM-ZINC02048461

 MMsINC code: MMs02865792
Type: Ionized
Formula: C10H20NO5+
SMILES:   O(C(=O)C(CC(OC)=O)C[NH+](CCO)C)C
InChI:   InChI=1/C10H19NO5/c1-11(4-5-12)7-8(10(14)16-3)6-9(13)15-2/h8,12H,4-7H2,1-3H3/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=10.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.272 g/mol  logS: 0.28376  SlogP: -2.1543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123632  Sterimol/B1: 1.969  Sterimol/B2: 5.03174  Sterimol/B3: 5.5902
  Sterimol/B4: 5.67656  Sterimol/L: 12.4655 
 
 Surface and Volume Properties
  Accessible surface: 483.513  Positive charged surface: 413.917  Negative charged surface: 69.5955  Volume: 230.875
  Hydrophobic surface: 347.653  Hydrophilic surface: 135.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02865791
PUBCHEM-ZINC02048461