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CHEMSTAR-ZINC04017563

 MMsINC code: MMs01088185
Type: Neutral
Formula: C21H14O
SMILES:   O=CC12c3c(C(c4c1cccc4)c1c2cccc1)cccc3
InChI:   InChI=1/C21H14O/c22-13-21-17-10-4-1-7-14(17)20(15-8-2-5-11-18(15)21)16-9-3-6-12-19(16)21/h1-13,20H/t20-,21+

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Potential Energy
Epot(MMFF94)=143.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.342 g/mol  logS: -5.20522  SlogP: 4.0269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.663651  Sterimol/B1: 2.41868  Sterimol/B2: 3.28137  Sterimol/B3: 5.89455
  Sterimol/B4: 8.07582  Sterimol/L: 11.0517 
 
 Surface and Volume Properties
  Accessible surface: 488.984  Positive charged surface: 251.202  Negative charged surface: 237.782  Volume: 278.25
  Hydrophobic surface: 454.101  Hydrophilic surface: 34.883
 
 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.