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PUBCHEM-ZINC02020286

 MMsINC code: MMs02855695
Type: Neutral
Formula: C21H16O
SMILES:   O1C2C1Cc1c(CC2)c2c3c4c(cc2)cccc4ccc3c1
InChI:   InChI=1/C21H16O/c1-2-12-4-5-14-10-15-11-19-18(22-19)9-8-16(15)17-7-6-13(3-1)20(12)21(14)17/h1-7,10,18-19H,8-9,11H2/t18-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.358 g/mol  logS: -7.18217  SlogP: 4.84004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038635  Sterimol/B1: 3.00874  Sterimol/B2: 3.27171  Sterimol/B3: 3.99937
  Sterimol/B4: 6.14508  Sterimol/L: 14.3713 
 
 Surface and Volume Properties
  Accessible surface: 484.551  Positive charged surface: 246.431  Negative charged surface: 205.433  Volume: 279.5
  Hydrophobic surface: 459.074  Hydrophilic surface: 25.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.