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PUBCHEM-ZINC04202772

 MMsINC code: MMs03099036
Type: Ionized
Formula: C10H11NO4-2
SMILES:   O=C([O-])c1[nH]c(C)c(CCC(=O)[O-])c1C
InChI:   InChI=1/C10H13NO4/c1-5-7(3-4-8(12)13)6(2)11-9(5)10(14)15/h11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/p-2

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Potential Energy
Epot(MMFF94)=8.79883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -0.85797  SlogP: -1.32249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883432  Sterimol/B1: 1.969  Sterimol/B2: 2.70706  Sterimol/B3: 3.15116
  Sterimol/B4: 7.27859  Sterimol/L: 12.65 
 
 Surface and Volume Properties
  Accessible surface: 400.671  Positive charged surface: 204.583  Negative charged surface: 196.088  Volume: 191.25
  Hydrophobic surface: 188.892  Hydrophilic surface: 211.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03099035
PUBCHEM-ZINC04202772