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NCID-ZINC03953883

 MMsINC code: MMs02382086
Type: Neutral
Formula: C12H15ClN2O5
SMILES:   Clc1cc2nc([nH]c2cc1)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C12H15ClN2O5/c13-5-1-2-6-7(3-5)15-12(14-6)11(20)10(19)9(18)8(17)4-16/h1-3,8-11,16-20H,4H2,(H,14,15)/t8-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=85.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.714 g/mol  logS: -1.33155  SlogP: -0.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754117  Sterimol/B1: 3.16542  Sterimol/B2: 3.45105  Sterimol/B3: 4.53492
  Sterimol/B4: 4.62165  Sterimol/L: 16.7158 
 
 Surface and Volume Properties
  Accessible surface: 507.538  Positive charged surface: 293.839  Negative charged surface: 213.699  Volume: 253.5
  Hydrophobic surface: 284.755  Hydrophilic surface: 222.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.