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AURORAFEINCHEMIE-ZINC00287377

 MMsINC code: MMs00446408
Type: Tautomer
Formula: C14H14O4
SMILES:   OC1=CC(=O)CC(C1C(OC)=O)c1ccccc1
InChI:   InChI=1/C14H14O4/c1-18-14(17)13-11(7-10(15)8-12(13)16)9-5-3-2-4-6-9/h2-6,8,11,13,16H,7H2,1H3/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -2.00113  SlogP: 1.9741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194659  Sterimol/B1: 2.2542  Sterimol/B2: 3.56466  Sterimol/B3: 3.87602
  Sterimol/B4: 7.67413  Sterimol/L: 12.0847 
 
 Surface and Volume Properties
  Accessible surface: 442.077  Positive charged surface: 266.189  Negative charged surface: 175.888  Volume: 230.875
  Hydrophobic surface: 326.888  Hydrophilic surface: 115.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00446406
AURORAFEINCHEMIE-ZINC00287377