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PUBCHEM-ZINC05059320

 MMsINC code: MMs03194523
Type: Neutral
Formula: C11H12O4S
SMILES:   S(C(CC)C(O)=O)c1ccccc1C(O)=O
InChI:   InChI=1/C11H12O4S/c1-2-8(11(14)15)16-9-6-4-3-5-7(9)10(12)13/h3-6,8H,2H2,1H3,(H,12,13)(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.279 g/mol  logS: -2.9005  SlogP: 2.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129395  Sterimol/B1: 2.38761  Sterimol/B2: 3.33531  Sterimol/B3: 5.12381
  Sterimol/B4: 5.92984  Sterimol/L: 11.6045 
 
 Surface and Volume Properties
  Accessible surface: 437.506  Positive charged surface: 252.902  Negative charged surface: 184.604  Volume: 213.25
  Hydrophobic surface: 234.881  Hydrophilic surface: 202.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03194524
PUBCHEM-ZINC05059320