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IBS-ZINC01771001

 MMsINC code: MMs01773763
Type: Neutral
Formula: C25H25ClF3NO3
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(CN(CC)C1CCCCC1)c(O)cc
2
InChI:   InChI=1/C25H25ClF3NO3/c1-2-30(17-6-4-3-5-7-17)14-19-20(31)13-12-18-22(32)21(15-8-10-16(26)11-9-15)24(25(27,28)29)33-23(18)19/h8-13,17,31H,2-7,14H2,1H3

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Potential Energy
Epot(MMFF94)=114.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.926 g/mol  logS: -7.68321  SlogP: 7.4352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0923347  Sterimol/B1: 2.31868  Sterimol/B2: 4.7641  Sterimol/B3: 5.42783
  Sterimol/B4: 7.13901  Sterimol/L: 18.0568 
 
 Surface and Volume Properties
  Accessible surface: 675.199  Positive charged surface: 369.257  Negative charged surface: 305.942  Volume: 420.125
  Hydrophobic surface: 526.176  Hydrophilic surface: 149.023
 
 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


MMs01773764
IBS-ZINC01771001