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OTAVA-ZINC06166831

 MMsINC code: MMs02608606
Type: Ionized
Formula: C32H32ClF3NO6+
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+](CCC)CCC)c(OC(=O)c
2ccc(OC)cc2)cc3)cc1C
InChI:   InChI=1/C32H31ClF3NO6/c1-5-15-37(16-6-2)18-24-26(42-31(39)20-7-9-21(40-4)10-8-20)14-12-23-27(38)29(30(32(34,35)36)43-28(23)24)41-22-11-13-25(33)19(3)17-22/h7-14,17H,5-6,15-16,18H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 619.056 g/mol  logS: -9.64654  SlogP: 7.19542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0891334  Sterimol/B1: 2.3366  Sterimol/B2: 2.41316  Sterimol/B3: 7.49615
  Sterimol/B4: 9.86921  Sterimol/L: 23.4238 
 
 Surface and Volume Properties
  Accessible surface: 912.787  Positive charged surface: 520.232  Negative charged surface: 392.555  Volume: 554.375
  Hydrophobic surface: 708.84  Hydrophilic surface: 203.947
 
 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:


MMs02608605
OTAVA-ZINC06166831