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PUBCHEM-ZINC00154873

 MMsINC code: MMs02635809
Type: Neutral
Formula: C16H12O2
SMILES:   O(C(=O)C=C1c2c(-c3c1cccc3)cccc2)C
InChI:   InChI=1/C16H12O2/c1-18-16(17)10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=99.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.27 g/mol  logS: -4.8308  SlogP: 3.08899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142688  Sterimol/B1: 2.56996  Sterimol/B2: 2.69472  Sterimol/B3: 3.66126
  Sterimol/B4: 7.31798  Sterimol/L: 13.7519 
 
 Surface and Volume Properties
  Accessible surface: 451.075  Positive charged surface: 264.962  Negative charged surface: 174.932  Volume: 233.5
  Hydrophobic surface: 419.872  Hydrophilic surface: 31.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.