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ENAMINE-ZINC02654621

 MMsINC code: MMs01277901
Type: Neutral
Formula: C13H10O4
SMILES:   o1c(ccc1C(O)=O)-c1ccc(cc1)C(=O)C
InChI:   InChI=1/C13H10O4/c1-8(14)9-2-4-10(5-3-9)11-6-7-12(17-11)13(15)16/h2-7H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.219 g/mol  logS: -3.8133  SlogP: 2.8474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00441752  Sterimol/B1: 2.10463  Sterimol/B2: 2.51233  Sterimol/B3: 3.7578
  Sterimol/B4: 4.35936  Sterimol/L: 15.2352 
 
 Surface and Volume Properties
  Accessible surface: 442.031  Positive charged surface: 230.171  Negative charged surface: 211.86  Volume: 212
  Hydrophobic surface: 292.512  Hydrophilic surface: 149.519
 
 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


MMs01277902
ENAMINE-ZINC02654621