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OTAVA-ZINC06166926

 MMsINC code: MMs02608734
Type: Ionized
Formula: C33H32ClF3NO6+
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+]2CCC(CC2)C)c(OC(=O
)c2ccc(OCC)cc2)cc3)cc1C
InChI:   InChI=1/C33H31ClF3NO6/c1-4-41-22-7-5-21(6-8-22)32(40)43-27-12-10-24-28(39)30(42-23-9-11-26(34)20(3)17-23)31(33(35,36)37)44-29(24)25(27)18-38-15-13-19(2)14-16-38/h5-12,17,19H,4,13-16,18H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 631.067 g/mol  logS: -10.1852  SlogP: 7.19542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0445395  Sterimol/B1: 2.44551  Sterimol/B2: 3.94081  Sterimol/B3: 4.14103
  Sterimol/B4: 11.4453  Sterimol/L: 24.2072 
 
 Surface and Volume Properties
  Accessible surface: 913.511  Positive charged surface: 528.665  Negative charged surface: 384.846  Volume: 563.25
  Hydrophobic surface: 734.209  Hydrophilic surface: 179.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02608733
OTAVA-ZINC06166926