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OTAVA-ZINC06166901

 MMsINC code: MMs02608713
Type: Neutral
Formula: C33H32F3NO6
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3ccc(OCC)cc3)c2CN2CCCCC2)C(=O)C=1
Oc1cc(C)c(cc1)C
InChI:   InChI=1/C33H32F3NO6/c1-4-40-23-12-9-22(10-13-23)32(39)42-27-15-14-25-28(38)30(41-24-11-8-20(2)21(3)18-24)31(33(34,35)36)43-29(25)26(27)19-37-16-6-5-7-17-37/h8-15,18H,4-7,16-17,19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 595.614 g/mol  logS: -9.74741  SlogP: 8.02154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503268  Sterimol/B1: 2.83164  Sterimol/B2: 2.92129  Sterimol/B3: 5.775
  Sterimol/B4: 8.86355  Sterimol/L: 24.3078 
 
 Surface and Volume Properties
  Accessible surface: 867.96  Positive charged surface: 526.114  Negative charged surface: 341.846  Volume: 538.625
  Hydrophobic surface: 705.778  Hydrophilic surface: 162.182
 
 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


MMs02608714
OTAVA-ZINC06166901