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ACROSORGANICS-ZINC00156176

 MMsINC code: MMs00005375
Type: Neutral
Formula: C11H10O4
SMILES:   o1c2c(cc1C(O)=O)cccc2OCC
InChI:   InChI=1/C11H10O4/c1-2-14-8-5-3-4-7-6-9(11(12)13)15-10(7)8/h3-6H,2H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.197 g/mol  logS: -3.33012  SlogP: 2.5297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149294  Sterimol/B1: 2.37732  Sterimol/B2: 2.37969  Sterimol/B3: 2.89413
  Sterimol/B4: 7.0224  Sterimol/L: 13.0422 
 
 Surface and Volume Properties
  Accessible surface: 413.218  Positive charged surface: 249.399  Negative charged surface: 158.227  Volume: 188
  Hydrophobic surface: 269.329  Hydrophilic surface: 143.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00005376
ACROSORGANICS-ZINC00156176