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NCID-ZINC04964119

 MMsINC code: MMs02420780
Type: Neutral
Formula: C27H36F2O6
SMILES:   FC12C(C3CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C3(CC1O)C)CC(F)C1=CC(
=O)C=CC12C
InChI:   InChI=1/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16-,17+,19+,20-,24+,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.575 g/mol  logS: -4.53083  SlogP: 4.2805  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14688  Sterimol/B1: 2.27272  Sterimol/B2: 5.52635  Sterimol/B3: 5.92933
  Sterimol/B4: 7.04708  Sterimol/L: 17.107 
 
 Surface and Volume Properties
  Accessible surface: 680.716  Positive charged surface: 435.408  Negative charged surface: 245.308  Volume: 447.25
  Hydrophobic surface: 400.707  Hydrophilic surface: 280.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02420781
NCID-ZINC04964119