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IBS-ZINC03882042

 MMsINC code: MMs01871583
Type: Neutral
Formula: C24H31FO6
SMILES:   FC12C(C3CC4OC(OC4(C(=O)CO)C3(CC1O)C)(C)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16+,17-,19+,21-,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.504 g/mol  logS: -4.12263  SlogP: 2.8387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191187  Sterimol/B1: 3.60143  Sterimol/B2: 3.93843  Sterimol/B3: 4.95271
  Sterimol/B4: 6.013  Sterimol/L: 15.5231 
 
 Surface and Volume Properties
  Accessible surface: 596.088  Positive charged surface: 384.838  Negative charged surface: 211.25  Volume: 394.375
  Hydrophobic surface: 364.329  Hydrophilic surface: 231.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.