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OTAVA-ZINC06166785

 MMsINC code: MMs02608533
Type: Neutral
Formula: C32H29ClF3NO5
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN2CCC(CC2)C)c(OC(=O)c2c
cc(cc2)C)cc3)cc1C
InChI:   InChI=1/C32H29ClF3NO5/c1-18-4-6-21(7-5-18)31(39)41-26-11-9-23-27(38)29(40-22-8-10-25(33)20(3)16-22)30(32(34,35)36)42-28(23)24(26)17-37-14-12-19(2)13-15-37/h4-11,16,19H,12-15,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 600.033 g/mol  logS: -10.3059  SlogP: 8.52224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540433  Sterimol/B1: 2.85308  Sterimol/B2: 3.41859  Sterimol/B3: 4.82189
  Sterimol/B4: 9.21979  Sterimol/L: 22.5356 
 
 Surface and Volume Properties
  Accessible surface: 842.853  Positive charged surface: 460.224  Negative charged surface: 382.629  Volume: 526.625
  Hydrophobic surface: 688.335  Hydrophilic surface: 154.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02608534
OTAVA-ZINC06166785