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CHEMDIV-ZINC04742947

 MMsINC code: MMs00946565
Type: Neutral
Formula: C20H18ClNO4
SMILES:   Clc1cc2c(OC(=O)C(CC(=O)NCc3ccc(cc3)C)=C2C)cc1O
InChI:   InChI=1/C20H18ClNO4/c1-11-3-5-13(6-4-11)10-22-19(24)8-15-12(2)14-7-16(21)17(23)9-18(14)26-20(15)25/h3-7,9,23H,8,10H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=80.0064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.82 g/mol  logS: -5.77964  SlogP: 4.01942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274211  Sterimol/B1: 2.96616  Sterimol/B2: 3.70601  Sterimol/B3: 4.08573
  Sterimol/B4: 4.95028  Sterimol/L: 20.158 
 
 Surface and Volume Properties
  Accessible surface: 634.426  Positive charged surface: 343.923  Negative charged surface: 290.502  Volume: 337.25
  Hydrophobic surface: 492.332  Hydrophilic surface: 142.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.