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PUBCHEM-ZINC05732378

 MMsINC code: MMs03363841
Type: Neutral
Formula: C16H12O4
SMILES:   O1C=2C(C(=O)C=C(OC)C=2)=C(O)C=C1c1ccccc1
InChI:   InChI=1/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,18H,1H3

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Potential Energy
Epot(MMFF94)=93.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.268 g/mol  logS: -4.253  SlogP: 2.8667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00348821  Sterimol/B1: 2.37481  Sterimol/B2: 2.37529  Sterimol/B3: 3.22513
  Sterimol/B4: 6.58483  Sterimol/L: 15.6473 
 
 Surface and Volume Properties
  Accessible surface: 485.121  Positive charged surface: 291.343  Negative charged surface: 193.778  Volume: 248.25
  Hydrophobic surface: 392.837  Hydrophilic surface: 92.284
 
 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: no related molecules available.