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OTAVA-ZINC00063391

 MMsINC code: MMs02553638
Type: Neutral
Formula: C18H13ClN2O3
SMILES:   Clc1cc(\C=N\NC(=O)c2cc3c(cc2O)cccc3)c(O)cc1
InChI:   InChI=1/C18H13ClN2O3/c19-14-5-6-16(22)13(7-14)10-20-21-18(24)15-8-11-3-1-2-4-12(11)9-17(15)23/h1-10,22-23H,(H,21,24)/b20-10+

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Potential Energy
Epot(MMFF94)=109.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.766 g/mol  logS: -5.42642  SlogP: 3.6683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00156162  Sterimol/B1: 2.097  Sterimol/B2: 2.28308  Sterimol/B3: 2.6105
  Sterimol/B4: 7.12876  Sterimol/L: 18.5281 
 
 Surface and Volume Properties
  Accessible surface: 579.604  Positive charged surface: 292.898  Negative charged surface: 275.635  Volume: 302.25
  Hydrophobic surface: 440.233  Hydrophilic surface: 139.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.