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PUBCHEM-ZINC06791224

 MMsINC code: MMs03859936
Type: Ionized
Formula: C10H15NO5-2
SMILES:   O=C(NC(C(CC)C)C(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=26.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.232 g/mol  logS: -1.2855  SlogP: -2.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13369  Sterimol/B1: 2.49906  Sterimol/B2: 3.31487  Sterimol/B3: 3.43973
  Sterimol/B4: 7.36082  Sterimol/L: 13.1968 
 
 Surface and Volume Properties
  Accessible surface: 441.875  Positive charged surface: 245.314  Negative charged surface: 196.561  Volume: 213.75
  Hydrophobic surface: 198.326  Hydrophilic surface: 243.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  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:


MMs03859935
PUBCHEM-ZINC06791224