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OTAVA-ZINC01923895

 MMsINC code: MMs02567911
Type: Neutral
Formula: C23H20ClNO4
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(C)c(c2)C)C(=O)C=1OCc1c(noc1C)C
InChI:   InChI=1/C23H20ClNO4/c1-12-9-18-20(10-13(12)2)28-22(16-5-7-17(24)8-6-16)23(21(18)26)27-11-19-14(3)25-29-15(19)4/h5-10H,11H2,1-4H3

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Potential Energy
Epot(MMFF94)=112.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.869 g/mol  logS: -7.35806  SlogP: 5.98878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0414448  Sterimol/B1: 2.89659  Sterimol/B2: 3.61673  Sterimol/B3: 4.85493
  Sterimol/B4: 8.39302  Sterimol/L: 15.6995 
 
 Surface and Volume Properties
  Accessible surface: 632.31  Positive charged surface: 330.647  Negative charged surface: 301.663  Volume: 377.375
  Hydrophobic surface: 573.448  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.