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CHEMBRIDGE-ZINC00478456

 MMsINC code: MMs00629842
Type: Neutral
Formula: C16H16O5S
SMILES:   s1c(-c2ccc(OC)cc2)c(cc1C(O)=O)CC(OCC)=O
InChI:   InChI=1/C16H16O5S/c1-3-21-14(17)9-11-8-13(16(18)19)22-15(11)10-4-6-12(20-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.365 g/mol  logS: -4.37692  SlogP: 3.22747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126827  Sterimol/B1: 2.11936  Sterimol/B2: 2.86691  Sterimol/B3: 4.37697
  Sterimol/B4: 9.87045  Sterimol/L: 15.278 
 
 Surface and Volume Properties
  Accessible surface: 563.906  Positive charged surface: 356.404  Negative charged surface: 207.502  Volume: 290.5
  Hydrophobic surface: 403.595  Hydrophilic surface: 160.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00629843
CHEMBRIDGE-ZINC00478456