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MAYBRIDGE-ZINC02168378

 MMsINC code: MMs02159462
Type: Neutral
Formula: C16H22O3
SMILES:   OC(=O)CCCCCCCCC(=O)c1ccccc1
InChI:   InChI=1/C16H22O3/c17-15(14-10-6-5-7-11-14)12-8-3-1-2-4-9-13-16(18)19/h5-7,10-11H,1-4,8-9,12-13H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.349 g/mol  logS: -3.91389  SlogP: 4.0747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118092  Sterimol/B1: 2.37428  Sterimol/B2: 2.37698  Sterimol/B3: 3.40662
  Sterimol/B4: 4.54629  Sterimol/L: 20.8518 
 
 Surface and Volume Properties
  Accessible surface: 564.945  Positive charged surface: 376.234  Negative charged surface: 188.711  Volume: 277.625
  Hydrophobic surface: 433.782  Hydrophilic surface: 131.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02159463
MAYBRIDGE-ZINC02168378