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SPECS-ZINC04667338

 MMsINC code: MMs03943055
Type: Neutral
Formula: C18H16O3
SMILES:   OC=1C(=O)C=CC=CC=1C(=O)\C=C\c1ccc(cc1C)C
InChI:   InChI=1/C18H16O3/c1-12-7-8-14(13(2)11-12)9-10-16(19)15-5-3-4-6-17(20)18(15)21/h3-11H,1-2H3,(H,20,21)/b10-9+

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Potential Energy
Epot(MMFF94)=122.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.323 g/mol  logS: -4.82477  SlogP: 3.39294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00556945  Sterimol/B1: 2.52109  Sterimol/B2: 2.56493  Sterimol/B3: 2.89383
  Sterimol/B4: 6.24562  Sterimol/L: 16.5306 
 
 Surface and Volume Properties
  Accessible surface: 528.554  Positive charged surface: 281.833  Negative charged surface: 246.721  Volume: 280.25
  Hydrophobic surface: 424.439  Hydrophilic surface: 104.115
 
 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.