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PUBCHEM-ZINC06591288

 MMsINC code: MMs03810304
Type: Neutral
Formula: C11H14N2O6
SMILES:   OC1C(O)C(=CC1(N1C=CC(=O)NC1=O)CO)CO
InChI:   InChI=1/C11H14N2O6/c14-4-6-3-11(5-15,9(18)8(6)17)13-2-1-7(16)12-10(13)19/h1-3,8-9,14-15,17-18H,4-5H2,(H,12,16,19)/t8-,9+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=42.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.241 g/mol  logS: -0.16115  SlogP: -2.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340992  Sterimol/B1: 2.5185  Sterimol/B2: 4.12097  Sterimol/B3: 4.38089
  Sterimol/B4: 6.54941  Sterimol/L: 11.7518 
 
 Surface and Volume Properties
  Accessible surface: 444.017  Positive charged surface: 308.951  Negative charged surface: 135.065  Volume: 225.125
  Hydrophobic surface: 151.668  Hydrophilic surface: 292.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.