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NIH-ZINC04097308

 MMsINC code: MMs02531024
Type: Neutral
Formula: C24H33FO6
SMILES:   FC1C2=CC(=O)CCC2(C2C(C3CC4OC(OC4(C(=O)CO)C3(CC2O)C)(C)C)C1)C
InChI:   InChI=1/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.52 g/mol  logS: -3.89491  SlogP: 2.9186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172334  Sterimol/B1: 2.28479  Sterimol/B2: 2.38086  Sterimol/B3: 6.09627
  Sterimol/B4: 7.49797  Sterimol/L: 15.8189 
 
 Surface and Volume Properties
  Accessible surface: 607.688  Positive charged surface: 393.404  Negative charged surface: 214.285  Volume: 397.75
  Hydrophobic surface: 364.926  Hydrophilic surface: 242.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.