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PUBCHEM-ZINC05947601

 MMsINC code: MMs03456479
Type: Neutral
Formula: C11H10O3
SMILES:   OC(C#CCC(O)=O)c1ccccc1
InChI:   InChI=1/C11H10O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6,10,12H,8H2,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.198 g/mol  logS: -1.9619  SlogP: 1.29361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122644  Sterimol/B1: 2.84001  Sterimol/B2: 3.0097  Sterimol/B3: 4.4896
  Sterimol/B4: 4.50714  Sterimol/L: 13.7698 
 
 Surface and Volume Properties
  Accessible surface: 416.365  Positive charged surface: 232.225  Negative charged surface: 184.139  Volume: 185.625
  Hydrophobic surface: 248.439  Hydrophilic surface: 167.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03456480
PUBCHEM-ZINC05947601