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APOLLO-ZINC03884043

 MMsINC code: MMs00056431
Type: Neutral
Formula: C12H10O4
SMILES:   Oc1ccc2c(cccc2)c1C(O)C(O)=O
InChI:   InChI=1/C12H10O4/c13-9-6-5-7-3-1-2-4-8(7)10(9)11(14)12(15)16/h1-6,11,13-14H,(H,15,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.66767  SlogP: 1.7589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122688  Sterimol/B1: 3.51416  Sterimol/B2: 3.51469  Sterimol/B3: 3.67483
  Sterimol/B4: 5.70016  Sterimol/L: 11.315 
 
 Surface and Volume Properties
  Accessible surface: 392.517  Positive charged surface: 203.395  Negative charged surface: 179.467  Volume: 195.625
  Hydrophobic surface: 238.668  Hydrophilic surface: 153.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00056432
APOLLO-ZINC03884043