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NCID-ZINC01583903

 MMsINC code: MMs02240682
Type: Neutral
Formula: C16H24O3
SMILES:   O(CC(OC(=O)CC)C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C16H24O3/c1-5-12(3)14-7-9-15(10-8-14)18-11-13(4)19-16(17)6-2/h7-10,12-13H,5-6,11H2,1-4H3/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.365 g/mol  logS: -4.39935  SlogP: 3.9206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053239  Sterimol/B1: 2.40851  Sterimol/B2: 2.94033  Sterimol/B3: 4.32658
  Sterimol/B4: 6.286  Sterimol/L: 17.5735 
 
 Surface and Volume Properties
  Accessible surface: 567.365  Positive charged surface: 391.693  Negative charged surface: 175.672  Volume: 284
  Hydrophobic surface: 450.936  Hydrophilic surface: 116.429
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.