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PUBCHEM-ZINC06032263

 MMsINC code: MMs03504962
Type: Neutral
Formula: C19H26O5S
SMILES:   S(OC1CC2C3CCCC3(CCC2c2c1cc(OC)cc2)C)(O)(=O)=O
InChI:   InChI=1/C19H26O5S/c1-19-8-3-4-17(19)15-11-18(24-25(20,21)22)16-10-12(23-2)5-6-13(16)14(15)7-9-19/h5-6,10,14-15,17-18H,3-4,7-9,11H2,1-2H3,(H,20,21,22)/t14-,15+,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.478 g/mol  logS: -6.50247  SlogP: 3.7892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084016  Sterimol/B1: 2.89827  Sterimol/B2: 3.20732  Sterimol/B3: 3.77017
  Sterimol/B4: 8.0762  Sterimol/L: 15.2574 
 
 Surface and Volume Properties
  Accessible surface: 554.591  Positive charged surface: 364.068  Negative charged surface: 190.523  Volume: 330.25
  Hydrophobic surface: 410.28  Hydrophilic surface: 144.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03504963
PUBCHEM-ZINC06032263