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PUBCHEM-ZINC01530892

 MMsINC code: MMs02813396
Type: Neutral
Formula: C13H10O4
SMILES:   O=C/1Cc2c(cccc2)\C\1=C/CC(=O)C(O)=O
InChI:   InChI=1/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-5H,6-7H2,(H,16,17)/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.219 g/mol  logS: -2.59818  SlogP: 1.23897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0140145  Sterimol/B1: 2.42779  Sterimol/B2: 2.45375  Sterimol/B3: 2.79424
  Sterimol/B4: 7.38835  Sterimol/L: 13.5509 
 
 Surface and Volume Properties
  Accessible surface: 426.728  Positive charged surface: 223.66  Negative charged surface: 203.068  Volume: 208
  Hydrophobic surface: 228.487  Hydrophilic surface: 198.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02813397
PUBCHEM-ZINC01530892