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OTAVA-ZINC06166826

 MMsINC code: MMs02608595
Type: Neutral
Formula: C31H27ClF3NO6
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN2CCC(CC2)C)c(OC(=O)c2c
cc(OC)cc2)cc3)cc1
InChI:   InChI=1/C31H27ClF3NO6/c1-18-13-15-36(16-14-18)17-24-25(41-30(38)19-3-7-21(39-2)8-4-19)12-11-23-26(37)28(29(31(33,34)35)42-27(23)24)40-22-9-5-20(32)6-10-22/h3-12,18H,13-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 602.005 g/mol  logS: -9.72187  SlogP: 7.914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0724652  Sterimol/B1: 2.02955  Sterimol/B2: 4.27854  Sterimol/B3: 4.54613
  Sterimol/B4: 11.2722  Sterimol/L: 22.472 
 
 Surface and Volume Properties
  Accessible surface: 865.246  Positive charged surface: 473.917  Negative charged surface: 391.329  Volume: 516.5
  Hydrophobic surface: 687.849  Hydrophilic surface: 177.397
 
 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


MMs02608596
OTAVA-ZINC06166826