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PUBCHEM-ZINC00988308

 MMsINC code: MMs02750639
Type: Neutral
Formula: C14H13ClN2O5
SMILES:   Clc1cc(C(OC)=O)c(Oc2nc(OC)cc(OC)n2)cc1
InChI:   InChI=1/C14H13ClN2O5/c1-19-11-7-12(20-2)17-14(16-11)22-10-5-4-8(15)6-9(10)13(18)21-3/h4-7H,1-3H3

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Potential Energy
Epot(MMFF94)=42.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.72 g/mol  logS: -4.51149  SlogP: 2.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313186  Sterimol/B1: 2.47085  Sterimol/B2: 2.78022  Sterimol/B3: 6.76257
  Sterimol/B4: 7.66437  Sterimol/L: 14.8761 
 
 Surface and Volume Properties
  Accessible surface: 544.321  Positive charged surface: 366.738  Negative charged surface: 177.583  Volume: 279.25
  Hydrophobic surface: 471.787  Hydrophilic surface: 72.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.