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PUBCHEM-ZINC05764457

 MMsINC code: MMs03377965
Type: Neutral
Formula: C18H22O6S
SMILES:   S(Oc1cc2CCC3C4CC(=O)C(O)C4(CCC3c2cc1)C)(O)(=O)=O
InChI:   InChI=1/C18H22O6S/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h3,5,8,13-15,17,20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.434 g/mol  logS: -4.57292  SlogP: 1.69847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688642  Sterimol/B1: 1.969  Sterimol/B2: 3.52951  Sterimol/B3: 4.73749
  Sterimol/B4: 5.01089  Sterimol/L: 16.8484 
 
 Surface and Volume Properties
  Accessible surface: 541.133  Positive charged surface: 319.969  Negative charged surface: 221.164  Volume: 312
  Hydrophobic surface: 310.464  Hydrophilic surface: 230.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03377966
PUBCHEM-ZINC05764457