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NCID-ZINC04804019

 MMsINC code: MMs02408339
Type: Neutral
Formula: C23H35F3O3
SMILES:   FC(F)(F)C(O)CC(=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C23H35F3O3/c1-21-9-7-14(27)11-13(21)3-4-15-16-5-6-18(22(16,2)10-8-17(15)21)19(28)12-20(29)23(24,25)26/h13-18,20,27,29H,3-12H2,1-2H3/t13-,14-,15-,16+,17-,18+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.524 g/mol  logS: -6.95896  SlogP: 5.3085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125039  Sterimol/B1: 2.4282  Sterimol/B2: 3.05598  Sterimol/B3: 6.002
  Sterimol/B4: 6.20082  Sterimol/L: 16.7479 
 
 Surface and Volume Properties
  Accessible surface: 606.724  Positive charged surface: 396.716  Negative charged surface: 210.008  Volume: 385.375
  Hydrophobic surface: 391.363  Hydrophilic surface: 215.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02408340
NCID-ZINC04804019