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PUBCHEM-ZINC06091722

 MMsINC code: MMs03537761
Type: Neutral
Formula: C12H10O4
SMILES:   Oc1c(cccc1O)-c1cccc(O)c1O
InChI:   InChI=1/C12H10O4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.36346  SlogP: 2.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15233  Sterimol/B1: 2.3488  Sterimol/B2: 2.76181  Sterimol/B3: 4.12972
  Sterimol/B4: 4.94975  Sterimol/L: 12.1206 
 
 Surface and Volume Properties
  Accessible surface: 414.732  Positive charged surface: 254.511  Negative charged surface: 159.09  Volume: 197.5
  Hydrophobic surface: 241.989  Hydrophilic surface: 172.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.