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OTAVA-ZINC06147928

 MMsINC code: MMs02607811
Type: Ionized
Formula: C24H24ClF3NO3+
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+]1CCCCC1CC)c(O)cc2
InChI:   InChI=1/C24H23ClF3NO3/c1-2-14-7-5-6-12-29(14)13-17-19(30)11-10-16-21(31)20(15-8-3-4-9-18(15)25)23(24(26,27)28)32-22(16)17/h3-4,8-11,14,30H,2,5-7,12-13H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.907 g/mol  logS: -7.1436  SlogP: 5.628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116494  Sterimol/B1: 2.57247  Sterimol/B2: 2.90398  Sterimol/B3: 6.97607
  Sterimol/B4: 7.46215  Sterimol/L: 18.2259 
 
 Surface and Volume Properties
  Accessible surface: 686.674  Positive charged surface: 389.496  Negative charged surface: 297.177  Volume: 408
  Hydrophobic surface: 524.448  Hydrophilic surface: 162.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02607810
OTAVA-ZINC06147928