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OTAVA-ZINC06166780

 MMsINC code: MMs02608531
Type: Neutral
Formula: C33H33ClF3NO5
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CC(C)C)CC(C)C)c(OC(=O
)c2ccc(cc2)C)cc3)cc1
InChI:   InChI=1/C33H33ClF3NO5/c1-19(2)16-38(17-20(3)4)18-26-27(42-32(40)22-8-6-21(5)7-9-22)15-14-25-28(39)30(31(33(35,36)37)43-29(25)26)41-24-12-10-23(34)11-13-24/h6-15,19-20H,16-18H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 616.076 g/mol  logS: -10.3375  SlogP: 9.09592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0514137  Sterimol/B1: 3.80676  Sterimol/B2: 3.90373  Sterimol/B3: 4.60587
  Sterimol/B4: 8.42611  Sterimol/L: 21.5486 
 
 Surface and Volume Properties
  Accessible surface: 813.206  Positive charged surface: 425.44  Negative charged surface: 387.766  Volume: 550.875
  Hydrophobic surface: 632.867  Hydrophilic surface: 180.339
 
 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


MMs02608532
OTAVA-ZINC06166780