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OTAVA-ZINC06166839

 MMsINC code: MMs02608620
Type: Ionized
Formula: C33H34ClF3NO5+
SMILES:   Clc1ccc(cc1)C(Oc1ccc2c(OC(C(F)(F)F)=C(Oc3cc(cc(C)c3C)C)C2=O)
c1C[NH+](CCC)CCC)=O
InChI:   InChI=1/C33H33ClF3NO5/c1-6-14-38(15-7-2)18-25-26(42-32(40)22-8-10-23(34)11-9-22)13-12-24-28(39)30(31(33(35,36)37)43-29(24)25)41-27-17-19(3)16-20(4)21(27)5/h8-13,16-17H,6-7,14-15,18H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 617.084 g/mol  logS: -10.544  SlogP: 7.80366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0978133  Sterimol/B1: 2.22361  Sterimol/B2: 4.36812  Sterimol/B3: 4.91367
  Sterimol/B4: 11.6167  Sterimol/L: 21.4109 
 
 Surface and Volume Properties
  Accessible surface: 875.27  Positive charged surface: 488.885  Negative charged surface: 386.384  Volume: 568.875
  Hydrophobic surface: 711.445  Hydrophilic surface: 163.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02608619
OTAVA-ZINC06166839