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ACROSORGANICS-ZINC00223055

 MMsINC code: MMs00006497
Type: Neutral
Formula: C12H8O3
SMILES:   OC(=O)c1c2c(ccc1)cccc2C=O
InChI:   InChI=1/C12H8O3/c13-7-9-5-1-3-8-4-2-6-10(11(8)9)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)=81.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.193 g/mol  logS: -3.23827  SlogP: 2.3505  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0345166  Sterimol/B1: 2.55141  Sterimol/B2: 3.02912  Sterimol/B3: 3.64526
  Sterimol/B4: 6.70613  Sterimol/L: 10.3346 
 
 Surface and Volume Properties
  Accessible surface: 366.614  Positive charged surface: 178.795  Negative charged surface: 177.011  Volume: 181.25
  Hydrophobic surface: 237.33  Hydrophilic surface: 129.284
 
 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


MMs00006498
ACROSORGANICS-ZINC00223055