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PUBCHEM-ZINC04654791

 MMsINC code: MMs03147375
Type: Neutral
Formula: C14H16O4S
SMILES:   S(C(=O)C)CC(CC(=O)c1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.344 g/mol  logS: -3.1845  SlogP: 2.54832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265677  Sterimol/B1: 2.91773  Sterimol/B2: 2.93739  Sterimol/B3: 3.11735
  Sterimol/B4: 5.35106  Sterimol/L: 17.3014 
 
 Surface and Volume Properties
  Accessible surface: 519.549  Positive charged surface: 300.916  Negative charged surface: 218.633  Volume: 259.125
  Hydrophobic surface: 362.615  Hydrophilic surface: 156.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03147376
PUBCHEM-ZINC04654791