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OTAVA-ZINC06166924

 MMsINC code: MMs02608731
Type: Neutral
Formula: C32H29ClF3NO6
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN2CCCCC2)c(OC(=O)c2ccc(
OCC)cc2)cc3)cc1C
InChI:   InChI=1/C32H29ClF3NO6/c1-3-40-21-9-7-20(8-10-21)31(39)42-26-14-12-23-27(38)29(41-22-11-13-25(33)19(2)17-22)30(32(34,35)36)43-28(23)24(26)18-37-15-5-4-6-16-37/h7-14,17H,3-6,15-16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 616.032 g/mol  logS: -9.69433  SlogP: 8.36652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500142  Sterimol/B1: 3.16884  Sterimol/B2: 3.17937  Sterimol/B3: 5.4311
  Sterimol/B4: 8.43467  Sterimol/L: 24.3302 
 
 Surface and Volume Properties
  Accessible surface: 865.305  Positive charged surface: 489.574  Negative charged surface: 375.732  Volume: 536.125
  Hydrophobic surface: 703.124  Hydrophilic surface: 162.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02608732
OTAVA-ZINC06166924