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PUBCHEM-ZINC04097307

 MMsINC code: MMs03090372
Type: Neutral
Formula: C21H26F2O6
SMILES:   FC12C(C3CC(O)C(O)(C(=O)CO)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C
InChI:   InChI=1/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.429 g/mol  logS: -2.70137  SlogP: 1.4083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133464  Sterimol/B1: 2.31826  Sterimol/B2: 3.76937  Sterimol/B3: 4.97445
  Sterimol/B4: 5.41512  Sterimol/L: 15.5177 
 
 Surface and Volume Properties
  Accessible surface: 550.74  Positive charged surface: 336.555  Negative charged surface: 214.185  Volume: 351.625
  Hydrophobic surface: 261.369  Hydrophilic surface: 289.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.