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PUBCHEM-ZINC02018752

 MMsINC code: MMs02854367
Type: Neutral
Formula: C10H10O3
SMILES:   OC(=O)c1ccc(cc1C(=O)C)C
InChI:   InChI=1/C10H10O3/c1-6-3-4-8(10(12)13)9(5-6)7(2)11/h3-5H,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -2.14047  SlogP: 1.89582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671115  Sterimol/B1: 2.72645  Sterimol/B2: 3.479  Sterimol/B3: 3.66452
  Sterimol/B4: 5.01986  Sterimol/L: 10.3084 
 
 Surface and Volume Properties
  Accessible surface: 367.303  Positive charged surface: 210.566  Negative charged surface: 156.737  Volume: 169.625
  Hydrophobic surface: 252.669  Hydrophilic surface: 114.634
 
 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


MMs02854368
PUBCHEM-ZINC02018752