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NCID-ZINC01641665

 MMsINC code: MMs02283660
Type: Neutral
Formula: C16H24O3
SMILES:   O1C(C(C)C)C(COC1c1ccc(OC)cc1)(C)C
InChI:   InChI=1/C16H24O3/c1-11(2)14-16(3,4)10-18-15(19-14)12-6-8-13(17-5)9-7-12/h6-9,11,14-15H,10H2,1-5H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.365 g/mol  logS: -3.05973  SlogP: 3.8869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152404  Sterimol/B1: 2.98845  Sterimol/B2: 3.39497  Sterimol/B3: 4.65453
  Sterimol/B4: 6.32643  Sterimol/L: 14.805 
 
 Surface and Volume Properties
  Accessible surface: 500.026  Positive charged surface: 358.779  Negative charged surface: 141.247  Volume: 271.75
  Hydrophobic surface: 417.388  Hydrophilic surface: 82.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.