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OTAVA-ZINC06166807

 MMsINC code: MMs02608559
Type: Neutral
Formula: C32H30ClF4NO5
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CC(C)C)CC(C)C)c(OC(=O
)c2ccc(F)cc2)cc3)cc1
InChI:   InChI=1/C32H30ClF4NO5/c1-18(2)15-38(16-19(3)4)17-25-26(42-31(40)20-5-9-22(34)10-6-20)14-13-24-27(39)29(30(32(35,36)37)43-28(24)25)41-23-11-7-21(33)8-12-23/h5-14,18-19H,15-17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 620.039 g/mol  logS: -10.1586  SlogP: 8.9266  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576016  Sterimol/B1: 2.76637  Sterimol/B2: 3.18646  Sterimol/B3: 5.15487
  Sterimol/B4: 9.75539  Sterimol/L: 20.9674 
 
 Surface and Volume Properties
  Accessible surface: 790.319  Positive charged surface: 388.534  Negative charged surface: 401.784  Volume: 531.375
  Hydrophobic surface: 609.501  Hydrophilic surface: 180.818
 
 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


MMs02608560
OTAVA-ZINC06166807