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CHEMDIV-ZINC01913287

 MMsINC code: MMs00869382
Type: Neutral
Formula: C26H21ClF3NO3
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(CN(Cc1ccccc1)CC)c(O)cc2
InChI:   InChI=1/C26H21ClF3NO3/c1-2-31(14-16-8-4-3-5-9-16)15-19-21(32)13-12-18-23(33)22(17-10-6-7-11-20(17)27)25(26(28,29)30)34-24(18)19/h3-13,32H,2,14-15H2,1H3

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Potential Energy
Epot(MMFF94)=128.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.905 g/mol  logS: -7.97997  SlogP: 7.5691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0910699  Sterimol/B1: 2.2035  Sterimol/B2: 2.39387  Sterimol/B3: 6.06313
  Sterimol/B4: 7.97141  Sterimol/L: 19.3264 
 
 Surface and Volume Properties
  Accessible surface: 683.029  Positive charged surface: 346.271  Negative charged surface: 336.758  Volume: 422
  Hydrophobic surface: 521.37  Hydrophilic surface: 161.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00869383
CHEMDIV-ZINC01913287