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OTAVA-ZINC05606287

 MMsINC code: MMs02604163
Type: Neutral
Formula: C21H16ClNO4
SMILES:   Clc1cc2c(OC(=C(OCc3c(noc3C)C)C2=O)c2ccccc2)cc1
InChI:   InChI=1/C21H16ClNO4/c1-12-17(13(2)27-23-12)11-25-21-19(24)16-10-15(22)8-9-18(16)26-20(21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=98.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.815 g/mol  logS: -6.41022  SlogP: 5.37194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0602992  Sterimol/B1: 2.20956  Sterimol/B2: 3.07905  Sterimol/B3: 3.42635
  Sterimol/B4: 10.3381  Sterimol/L: 15.4866 
 
 Surface and Volume Properties
  Accessible surface: 585.956  Positive charged surface: 293.169  Negative charged surface: 292.787  Volume: 343.5
  Hydrophobic surface: 527.094  Hydrophilic surface: 58.862
 
 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.