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OTAVA-ZINC01791597

 MMsINC code: MMs02563659
Type: Neutral
Formula: C24H23ClF3NO4
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN2CCC(CC2)C)c(O)cc3)cc1
C
InChI:   InChI=1/C24H23ClF3NO4/c1-13-7-9-29(10-8-13)12-17-19(30)6-4-16-20(31)22(23(24(26,27)28)33-21(16)17)32-15-3-5-18(25)14(2)11-15/h3-6,11,13,30H,7-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.898 g/mol  logS: -7.35595  SlogP: 6.70022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0667833  Sterimol/B1: 3.03568  Sterimol/B2: 3.16172  Sterimol/B3: 4.61498
  Sterimol/B4: 7.3933  Sterimol/L: 19.0023 
 
 Surface and Volume Properties
  Accessible surface: 699.107  Positive charged surface: 393.966  Negative charged surface: 305.141  Volume: 415.25
  Hydrophobic surface: 521.897  Hydrophilic surface: 177.21
 
 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


MMs02563660
OTAVA-ZINC01791597