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APOLLO-ZINC00409416

 MMsINC code: MMs00048854
Type: Neutral
Formula: C12H10O4
SMILES:   o1c(ccc1C(O)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C12H10O4/c1-15-9-4-2-8(3-5-9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -3.55141  SlogP: 2.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00481756  Sterimol/B1: 2.37425  Sterimol/B2: 2.37614  Sterimol/B3: 3.95523
  Sterimol/B4: 4.27069  Sterimol/L: 15.1291 
 
 Surface and Volume Properties
  Accessible surface: 430.475  Positive charged surface: 261.066  Negative charged surface: 169.409  Volume: 203
  Hydrophobic surface: 311.236  Hydrophilic surface: 119.239
 
 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


MMs00048855
APOLLO-ZINC00409416