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PUBCHEM-ZINC02021332

 MMsINC code: MMs02856600
Type: Neutral
Formula: C20H26O2
SMILES:   Oc1cc(C)c(cc1)C(C(CC)c1ccc(O)cc1C)CC
InChI:   InChI=1/C20H26O2/c1-5-17(19-9-7-15(21)11-13(19)3)18(6-2)20-10-8-16(22)12-14(20)4/h7-12,17-18,21-22H,5-6H2,1-4H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -6.161  SlogP: 5.40204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428613  Sterimol/B1: 2.43893  Sterimol/B2: 3.08651  Sterimol/B3: 6.3962
  Sterimol/B4: 8.37656  Sterimol/L: 12.4432 
 
 Surface and Volume Properties
  Accessible surface: 507.077  Positive charged surface: 329.512  Negative charged surface: 177.565  Volume: 311.375
  Hydrophobic surface: 367.933  Hydrophilic surface: 139.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.