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PUBCHEM-ZINC02038006

 MMsINC code: MMs02862350
Type: Neutral
Formula: C10H10O3
SMILES:   OC(=O)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C10H10O3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/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)=34.3684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -1.86832  SlogP: 1.9775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147634  Sterimol/B1: 2.37532  Sterimol/B2: 2.37551  Sterimol/B3: 3.31688
  Sterimol/B4: 4.19491  Sterimol/L: 12.9933 
 
 Surface and Volume Properties
  Accessible surface: 374.455  Positive charged surface: 218.507  Negative charged surface: 155.948  Volume: 171.25
  Hydrophobic surface: 226.003  Hydrophilic surface: 148.452
 
 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


MMs02862351
PUBCHEM-ZINC02038006