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KEYORGANICS-ZINC01398156

 MMsINC code: MMs02104655
Type: Neutral
Formula: C18H14ClNO4
SMILES:   Clc1ccc(cc1)-c1noc(c1)COc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H14ClNO4/c1-22-18(21)13-4-8-15(9-5-13)23-11-16-10-17(20-24-16)12-2-6-14(19)7-3-12/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=89.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.766 g/mol  logS: -5.51363  SlogP: 4.627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353875  Sterimol/B1: 2.4762  Sterimol/B2: 3.83625  Sterimol/B3: 4.2962
  Sterimol/B4: 4.87268  Sterimol/L: 21.4437 
 
 Surface and Volume Properties
  Accessible surface: 605.39  Positive charged surface: 313.116  Negative charged surface: 292.274  Volume: 308.75
  Hydrophobic surface: 523.527  Hydrophilic surface: 81.863
 
 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.