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OTAVA-ZINC01916174

 MMsINC code: MMs02566559
Type: Neutral
Formula: C25H27ClF3NO4
SMILES:   Clc1c(cc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CCC)CCC)c(O)cc3)cc1C
)C
InChI:   InChI=1/C25H27ClF3NO4/c1-5-9-30(10-6-2)13-18-19(31)8-7-17-21(32)23(24(25(27,28)29)34-22(17)18)33-16-11-14(3)20(26)15(4)12-16/h7-8,11-12,31H,5-6,9-10,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.941 g/mol  logS: -7.30501  SlogP: 7.39874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200524  Sterimol/B1: 2.24802  Sterimol/B2: 4.27926  Sterimol/B3: 6.30861
  Sterimol/B4: 10.3388  Sterimol/L: 16.7211 
 
 Surface and Volume Properties
  Accessible surface: 750.154  Positive charged surface: 431.59  Negative charged surface: 318.564  Volume: 437.25
  Hydrophobic surface: 559.11  Hydrophilic surface: 191.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02566560
OTAVA-ZINC01916174