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OTAVA-ZINC06147928

 MMsINC code: MMs02607810
Type: Neutral
Formula: C24H23ClF3NO3
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(CN1CCCCC1CC)c(O)cc2
InChI:   InChI=1/C24H23ClF3NO3/c1-2-14-7-5-6-12-29(14)13-17-19(30)11-10-16-21(31)20(15-8-3-4-9-18(15)25)23(24(26,27)28)32-22(16)17/h3-4,8-11,14,30H,2,5-7,12-13H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=103.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.899 g/mol  logS: -7.16799  SlogP: 7.0451  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113946  Sterimol/B1: 2.11756  Sterimol/B2: 4.03295  Sterimol/B3: 6.04635
  Sterimol/B4: 6.72084  Sterimol/L: 17.4618 
 
 Surface and Volume Properties
  Accessible surface: 660.977  Positive charged surface: 364.445  Negative charged surface: 296.532  Volume: 402.25
  Hydrophobic surface: 497.864  Hydrophilic surface: 163.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02607811
OTAVA-ZINC06147928