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PUBCHEM-ZINC06094576

 MMsINC code: MMs03540694
Type: Neutral
Formula: C20H14O3
SMILES:   O1C2C1=C1C(c3c4C(=C1)C=Cc1c4c(cc3)ccc1)C(O)C2O
InChI:   InChI=1/C20H14O3/c21-17-16-12-7-6-10-3-1-2-9-4-5-11(15(12)14(9)10)8-13(16)19-20(23-19)18(17)22/h1-8,16-18,20-22H/t16-,17-,18+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=175.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.329 g/mol  logS: -4.9328  SlogP: 2.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471245  Sterimol/B1: 3.13364  Sterimol/B2: 3.61441  Sterimol/B3: 3.9238
  Sterimol/B4: 6.2587  Sterimol/L: 14.2246 
 
 Surface and Volume Properties
  Accessible surface: 491.899  Positive charged surface: 273.524  Negative charged surface: 207.304  Volume: 280.375
  Hydrophobic surface: 382.983  Hydrophilic surface: 108.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.