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OTAVA-ZINC05580143

 MMsINC code: MMs02603112
Type: Neutral
Formula: C23H20ClNO4
SMILES:   Clc1ccccc1C=1Oc2c(cc(C)c(c2)C)C(=O)C=1OCc1c(noc1C)C
InChI:   InChI=1/C23H20ClNO4/c1-12-9-17-20(10-13(12)2)28-22(16-7-5-6-8-19(16)24)23(21(17)26)27-11-18-14(3)25-29-15(18)4/h5-10H,11H2,1-4H3

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Potential Energy
Epot(MMFF94)=117.26 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: 0.0442519  Sterimol/B1: 3.66474  Sterimol/B2: 3.86122  Sterimol/B3: 4.76489
  Sterimol/B4: 7.80837  Sterimol/L: 15.7077 
 
 Surface and Volume Properties
  Accessible surface: 625.468  Positive charged surface: 335.656  Negative charged surface: 289.812  Volume: 376.25
  Hydrophobic surface: 565.971  Hydrophilic surface: 59.497
 
 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.