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NCID-ZINC05542558

 MMsINC code: MMs02472710
Type: Neutral
Formula: C13H15ClN2O5
SMILES:   Clc1cc2nc([nH]c2cc1)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C13H15ClN2O5/c14-5-1-2-6-7(3-5)16-13(15-6)12-11(20)10(19)9(18)8(4-17)21-12/h1-3,8-12,17-20H,4H2,(H,15,16)/t8-,9+,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=81.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.725 g/mol  logS: -1.82557  SlogP: -0.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058563  Sterimol/B1: 3.11829  Sterimol/B2: 3.71001  Sterimol/B3: 4.37353
  Sterimol/B4: 5.89926  Sterimol/L: 14.9266 
 
 Surface and Volume Properties
  Accessible surface: 512.607  Positive charged surface: 318.624  Negative charged surface: 193.983  Volume: 259.375
  Hydrophobic surface: 317.289  Hydrophilic surface: 195.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.