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NCID-ZINC01666403

 MMsINC code: MMs02302632
Type: Neutral
Formula: C20H26O2
SMILES:   O(C)c1ccc(cc1)C(C(CC)c1ccc(OC)cc1)CC
InChI:   InChI=1/C20H26O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14,19-20H,5-6H2,1-4H3/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -6.03782  SlogP: 5.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106454  Sterimol/B1: 2.2428  Sterimol/B2: 3.78249  Sterimol/B3: 4.4743
  Sterimol/B4: 8.42561  Sterimol/L: 18.2827 
 
 Surface and Volume Properties
  Accessible surface: 578.105  Positive charged surface: 427.988  Negative charged surface: 150.117  Volume: 325.625
  Hydrophobic surface: 514.089  Hydrophilic surface: 64.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.