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OTAVA-ZINC06166928

 MMsINC code: MMs02608735
Type: Neutral
Formula: C33H33ClF3NO6
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CCC)CCC)c(OC(=O)c2ccc
(OCC)cc2)cc3)cc1C
InChI:   InChI=1/C33H33ClF3NO6/c1-5-16-38(17-6-2)19-25-27(43-32(40)21-8-10-22(11-9-21)41-7-3)15-13-24-28(39)30(31(33(35,36)37)44-29(24)25)42-23-12-14-26(34)20(4)18-23/h8-15,18H,5-7,16-17,19H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 632.075 g/mol  logS: -9.99814  SlogP: 9.00262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063346  Sterimol/B1: 2.3322  Sterimol/B2: 3.49892  Sterimol/B3: 6.14203
  Sterimol/B4: 10.5825  Sterimol/L: 24.3538 
 
 Surface and Volume Properties
  Accessible surface: 910.033  Positive charged surface: 509.73  Negative charged surface: 400.303  Volume: 562.375
  Hydrophobic surface: 696.525  Hydrophilic surface: 213.508
 
 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


MMs02608736
OTAVA-ZINC06166928