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PUBCHEM-ZINC06094508

 MMsINC code: MMs03540638
Type: Neutral
Formula: C20H12O
SMILES:   O1C2C1c1c(C=C2)c2c(c3C=Cc4c3c(c2)ccc4)cc1
InChI:   InChI=1/C20H12O/c1-2-11-4-5-15-13-6-7-16-14(8-9-18-20(16)21-18)17(13)10-12(3-1)19(11)15/h1-10,18,20H/t18-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=98.9546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.315 g/mol  logS: -6.63568  SlogP: 5.039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00530531  Sterimol/B1: 2.10702  Sterimol/B2: 2.77439  Sterimol/B3: 2.95434
  Sterimol/B4: 6.90295  Sterimol/L: 14.289 
 
 Surface and Volume Properties
  Accessible surface: 472.055  Positive charged surface: 246.296  Negative charged surface: 203.867  Volume: 261.125
  Hydrophobic surface: 447.858  Hydrophilic surface: 24.197
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.