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NCID-ZINC05541180

 MMsINC code: MMs02471897
Type: Neutral
Formula: C20H25F3O3
SMILES:   FC(F)(F)COc1cc2C3C(C4CCC(O)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C20H25F3O3/c1-19-7-6-12-13(15(19)4-5-18(19)25)3-2-11-8-16(24)17(9-14(11)12)26-10-20(21,22)23/h8-9,12-13,15,18,24-25H,2-7,10H2,1H3/t12-,13+,15-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.411 g/mol  logS: -5.35176  SlogP: 4.97017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689841  Sterimol/B1: 1.969  Sterimol/B2: 4.29352  Sterimol/B3: 4.77922
  Sterimol/B4: 6.37456  Sterimol/L: 15.3944 
 
 Surface and Volume Properties
  Accessible surface: 579.11  Positive charged surface: 358.054  Negative charged surface: 221.056  Volume: 328.75
  Hydrophobic surface: 355.392  Hydrophilic surface: 223.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.