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OTAVA-ZINC06166930

 MMsINC code: MMs02608737
Type: Neutral
Formula: C33H31ClF3NO6
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN2CCCCCC2)c(OC(=O)c2ccc
(OCC)cc2)cc3)cc1C
InChI:   InChI=1/C33H31ClF3NO6/c1-3-41-22-10-8-21(9-11-22)32(40)43-27-15-13-24-28(39)30(42-23-12-14-26(34)20(2)18-23)31(33(35,36)37)44-29(24)25(27)19-38-16-6-4-5-7-17-38/h8-15,18H,3-7,16-17,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 630.059 g/mol  logS: -9.8961  SlogP: 8.75662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0559231  Sterimol/B1: 3.38437  Sterimol/B2: 3.47686  Sterimol/B3: 5.19626
  Sterimol/B4: 8.57493  Sterimol/L: 24.3288 
 
 Surface and Volume Properties
  Accessible surface: 877.892  Positive charged surface: 494.244  Negative charged surface: 383.647  Volume: 550
  Hydrophobic surface: 719.967  Hydrophilic surface: 157.925
 
 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


MMs02608738
OTAVA-ZINC06166930