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PUBCHEM-ZINC06068882

 MMsINC code: MMs03521782
Type: Neutral
Formula: C16H12O3
SMILES:   O1C2=CC(=O)C=CC2=C(O)C(C)=C1c1ccccc1
InChI:   InChI=1/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,18H,1H3

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Potential Energy
Epot(MMFF94)=92.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.269 g/mol  logS: -4.18354  SlogP: 3.2827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468681  Sterimol/B1: 2.40314  Sterimol/B2: 2.53619  Sterimol/B3: 3.38547
  Sterimol/B4: 6.87745  Sterimol/L: 14.2261 
 
 Surface and Volume Properties
  Accessible surface: 453.81  Positive charged surface: 240.405  Negative charged surface: 208.646  Volume: 240.5
  Hydrophobic surface: 370.034  Hydrophilic surface: 83.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.