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CHEMBRIDGE-ZINC01771004

 MMsINC code: MMs00696032
Type: Neutral
Formula: C25H19ClF3NO3
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(CN(Cc1ccccc1)C)c(O)cc
2
InChI:   InChI=1/C25H19ClF3NO3/c1-30(13-15-5-3-2-4-6-15)14-19-20(31)12-11-18-22(32)21(16-7-9-17(26)10-8-16)24(25(27,28)29)33-23(18)19/h2-12,31H,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=122.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.878 g/mol  logS: -7.65276  SlogP: 7.179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0887416  Sterimol/B1: 3.88795  Sterimol/B2: 3.99593  Sterimol/B3: 4.75656
  Sterimol/B4: 7.02662  Sterimol/L: 19.1731 
 
 Surface and Volume Properties
  Accessible surface: 693.042  Positive charged surface: 340.971  Negative charged surface: 352.071  Volume: 406.5
  Hydrophobic surface: 535.721  Hydrophilic surface: 157.321
 
 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


MMs00696033
CHEMBRIDGE-ZINC01771004