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OTAVA-ZINC01791593

 MMsINC code: MMs02563651
Type: Neutral
Formula: C25H27ClF3NO4
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CC(C)C)CC(C)C)c(O)cc3
)cc1
InChI:   InChI=1/C25H27ClF3NO4/c1-14(2)11-30(12-15(3)4)13-19-20(31)10-9-18-21(32)23(24(25(27,28)29)34-22(18)19)33-17-7-5-16(26)6-8-17/h5-10,14-15,31H,11-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.941 g/mol  logS: -7.38761  SlogP: 7.2739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124538  Sterimol/B1: 3.92857  Sterimol/B2: 4.8771  Sterimol/B3: 5.42863
  Sterimol/B4: 5.57742  Sterimol/L: 19.2871 
 
 Surface and Volume Properties
  Accessible surface: 696.668  Positive charged surface: 355.742  Negative charged surface: 340.926  Volume: 438
  Hydrophobic surface: 493.324  Hydrophilic surface: 203.344
 
 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


MMs02563652
OTAVA-ZINC01791593