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KEYORGANICS-ZINC01386461

 MMsINC code: MMs02096655
Type: Neutral
Formula: C20H13ClN2O4
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1onc(c1)-c1ccccc1)=O
InChI:   InChI=1/C20H13ClN2O4/c1-12-18(19(23-26-12)14-9-5-6-10-15(14)21)20(24)25-17-11-16(22-27-17)13-7-3-2-4-8-13/h2-11H,1H3

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Potential Energy
Epot(MMFF94)=112.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.787 g/mol  logS: -6.94094  SlogP: 5.17762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846854  Sterimol/B1: 2.21681  Sterimol/B2: 3.72202  Sterimol/B3: 4.37518
  Sterimol/B4: 10.3399  Sterimol/L: 16.5888 
 
 Surface and Volume Properties
  Accessible surface: 620.812  Positive charged surface: 270.998  Negative charged surface: 349.814  Volume: 333.125
  Hydrophobic surface: 536.95  Hydrophilic surface: 83.862
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.