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PUBCHEM-ZINC04097547

 MMsINC code: MMs03090490
Type: Neutral
Formula: C19H26O6S
SMILES:   S(Oc1cc2CCC3C4CCC(O)C4(CCC3c2cc1OC)C)(O)(=O)=O
InChI:   InChI=1/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.477 g/mol  logS: -4.81357  SlogP: 2.52807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065419  Sterimol/B1: 1.969  Sterimol/B2: 4.69848  Sterimol/B3: 4.87339
  Sterimol/B4: 5.44102  Sterimol/L: 16.7129 
 
 Surface and Volume Properties
  Accessible surface: 580.813  Positive charged surface: 398.046  Negative charged surface: 182.768  Volume: 337.625
  Hydrophobic surface: 389.367  Hydrophilic surface: 191.446
 
 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


MMs03090491
PUBCHEM-ZINC04097547