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PUBCHEM-ZINC05956641

 MMsINC code: MMs03459791
Type: Neutral
Formula: C17H14O4
SMILES:   O1C=2C(C=CC(=O)C=2O)=C(C)C(Cc2ccccc2)=C1O
InChI:   InChI=1/C17H14O4/c1-10-12-7-8-14(18)15(19)16(12)21-17(20)13(10)9-11-5-3-2-4-6-11/h2-8,19-20H,9H2,1H3

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Potential Energy
Epot(MMFF94)=98.8283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.295 g/mol  logS: -4.23254  SlogP: 3.25387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134913  Sterimol/B1: 2.19137  Sterimol/B2: 2.78609  Sterimol/B3: 4.82161
  Sterimol/B4: 7.02126  Sterimol/L: 13.9345 
 
 Surface and Volume Properties
  Accessible surface: 477.251  Positive charged surface: 274.2  Negative charged surface: 197.968  Volume: 261.875
  Hydrophobic surface: 349.341  Hydrophilic surface: 127.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.