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PUBCHEM-ZINC02032099

 MMsINC code: MMs02859151
Type: Neutral
Formula: C12H10O4
SMILES:   O(CC(O)=O)c1c2cc(O)ccc2ccc1
InChI:   InChI=1/C12H10O4/c13-9-5-4-8-2-1-3-11(10(8)6-9)16-7-12(14)15/h1-6,13H,7H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.94703  SlogP: 2.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102826  Sterimol/B1: 2.34308  Sterimol/B2: 2.40583  Sterimol/B3: 2.54379
  Sterimol/B4: 7.63489  Sterimol/L: 13.0675 
 
 Surface and Volume Properties
  Accessible surface: 417.697  Positive charged surface: 234.123  Negative charged surface: 172.502  Volume: 197.5
  Hydrophobic surface: 260.717  Hydrophilic surface: 156.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02859152
PUBCHEM-ZINC02032099