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OTAVA-ZINC06166870

 MMsINC code: MMs02608657
Type: Neutral
Formula: C34H33ClF3NO5
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN2CCC(CC2)C)c(OC(=O)c2c
cc(cc2)C(C)(C)C)cc3)cc1
InChI:   InChI=1/C34H33ClF3NO5/c1-20-15-17-39(18-16-20)19-26-27(43-32(41)21-5-7-22(8-6-21)33(2,3)4)14-13-25-28(40)30(31(34(36,37)38)44-29(25)26)42-24-11-9-23(35)10-12-24/h5-14,20H,15-19H2,1-4H3

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Potential Energy
Epot(MMFF94)=179.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 628.087 g/mol  logS: -11.6911  SlogP: 9.2029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0650476  Sterimol/B1: 2.01025  Sterimol/B2: 4.45088  Sterimol/B3: 4.48744
  Sterimol/B4: 12.5156  Sterimol/L: 22.4953 
 
 Surface and Volume Properties
  Accessible surface: 914.466  Positive charged surface: 493.573  Negative charged surface: 420.893  Volume: 557.25
  Hydrophobic surface: 697.211  Hydrophilic surface: 217.255
 
 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


MMs02608658
OTAVA-ZINC06166870