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NCID-ZINC04655315

 MMsINC code: MMs02392548
Type: Neutral
Formula: C24H31FO5
SMILES:   FC12C(C3CC4OC(OC4(C(=O)C)C3(CC1O)C)(C)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17+,18+,19+,21+,22+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.505 g/mol  logS: -4.33253  SlogP: 3.8663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140985  Sterimol/B1: 2.09791  Sterimol/B2: 3.34413  Sterimol/B3: 5.04612
  Sterimol/B4: 7.3524  Sterimol/L: 16.4634 
 
 Surface and Volume Properties
  Accessible surface: 587.859  Positive charged surface: 370.869  Negative charged surface: 216.991  Volume: 386.25
  Hydrophobic surface: 402.998  Hydrophilic surface: 184.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.