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NCID-ZINC01640782

 MMsINC code: MMs02282849
Type: Neutral
Formula: C20H26O3
SMILES:   O(C)c1ccc(cc1)C(O)(C(CC)c1ccc(OC)cc1)CC
InChI:   InChI=1/C20H26O3/c1-5-19(15-7-11-17(22-3)12-8-15)20(21,6-2)16-9-13-18(23-4)14-10-16/h7-14,19,21H,5-6H2,1-4H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -4.332  SlogP: 4.8067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234715  Sterimol/B1: 2.46995  Sterimol/B2: 2.48899  Sterimol/B3: 5.31072
  Sterimol/B4: 10.8393  Sterimol/L: 13.2924 
 
 Surface and Volume Properties
  Accessible surface: 565.099  Positive charged surface: 417.699  Negative charged surface: 147.4  Volume: 328.5
  Hydrophobic surface: 486.903  Hydrophilic surface: 78.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.