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OTAVA-ZINC06166807

 MMsINC code: MMs02608560
Type: Ionized
Formula: C32H31ClF4NO5+
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+](CC(C)C)CC(C)C)c(O
C(=O)c2ccc(F)cc2)cc3)cc1
InChI:   InChI=1/C32H30ClF4NO5/c1-18(2)15-38(16-19(3)4)17-25-26(42-31(40)20-5-9-22(34)10-6-20)14-13-24-27(39)29(30(32(35,36)37)43-28(24)25)41-23-11-7-21(33)8-12-23/h5-14,18-19H,15-17H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 621.047 g/mol  logS: -10.1342  SlogP: 7.5095  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0884989  Sterimol/B1: 2.23233  Sterimol/B2: 3.4337  Sterimol/B3: 4.65561
  Sterimol/B4: 10.8821  Sterimol/L: 20.2335 
 
 Surface and Volume Properties
  Accessible surface: 837.593  Positive charged surface: 425.908  Negative charged surface: 411.685  Volume: 551
  Hydrophobic surface: 650.442  Hydrophilic surface: 187.151
 
 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:


MMs02608559
OTAVA-ZINC06166807