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PUBCHEM-ZINC00899275

 MMsINC code: MMs02741989
Type: Tautomer
Formula: C11H8O4
SMILES:   Oc1c2c(ccc1)C(=O)C(C)C(=O)C2=O
InChI:   InChI=1/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-5,12H,1H3/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.181 g/mol  logS: -2.19663  SlogP: 0.9764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13191  Sterimol/B1: 2.00395  Sterimol/B2: 4.10688  Sterimol/B3: 4.57643
  Sterimol/B4: 4.66174  Sterimol/L: 10.2488 
 
 Surface and Volume Properties
  Accessible surface: 366.779  Positive charged surface: 185.457  Negative charged surface: 181.322  Volume: 177.75
  Hydrophobic surface: 192.854  Hydrophilic surface: 173.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02741988
PUBCHEM-ZINC00899275