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NCID-ZINC01613560

 MMsINC code: MMs02263667
Type: Neutral
Formula: C12H8O4
SMILES:   o1cccc1C(=O)c1ccccc1C(O)=O
InChI:   InChI=1/C12H8O4/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h1-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.192 g/mol  logS: -3.17866  SlogP: 2.2088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148701  Sterimol/B1: 2.55705  Sterimol/B2: 3.65477  Sterimol/B3: 4.32658
  Sterimol/B4: 6.83369  Sterimol/L: 12.2198 
 
 Surface and Volume Properties
  Accessible surface: 405.58  Positive charged surface: 198.729  Negative charged surface: 206.851  Volume: 192.125
  Hydrophobic surface: 293.223  Hydrophilic surface: 112.357
 
 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


MMs02263668
NCID-ZINC01613560