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OTAVA-ZINC06166828

 MMsINC code: MMs02608599
Type: Neutral
Formula: C31H29ClF3NO6
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CCC)CCC)c(OC(=O)c2ccc
(OC)cc2)cc3)cc1
InChI:   InChI=1/C31H29ClF3NO6/c1-4-16-36(17-5-2)18-24-25(41-30(38)19-6-10-21(39-3)11-7-19)15-14-23-26(37)28(29(31(33,34)35)42-27(23)24)40-22-12-8-20(32)9-13-22/h6-15H,4-5,16-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 604.021 g/mol  logS: -9.51046  SlogP: 8.3041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0675839  Sterimol/B1: 2.42626  Sterimol/B2: 3.06854  Sterimol/B3: 5.43112
  Sterimol/B4: 10.1304  Sterimol/L: 22.4605 
 
 Surface and Volume Properties
  Accessible surface: 808.679  Positive charged surface: 445.028  Negative charged surface: 363.651  Volume: 524.5
  Hydrophobic surface: 643.693  Hydrophilic surface: 164.986
 
 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


MMs02608600
OTAVA-ZINC06166828