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NCID-ZINC01668666

 MMsINC code: MMs02304745
Type: Neutral
Formula: C16H18O4
SMILES:   o1cccc1C(=O)CCCCCCC(=O)c1occc1
InChI:   InChI=1/C16H18O4/c17-13(15-9-5-11-19-15)7-3-1-2-4-8-14(18)16-10-6-12-20-16/h5-6,9-12H,1-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.316 g/mol  logS: -4.49  SlogP: 4.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00960303  Sterimol/B1: 2.37395  Sterimol/B2: 2.37684  Sterimol/B3: 3.62018
  Sterimol/B4: 3.6811  Sterimol/L: 20.7939 
 
 Surface and Volume Properties
  Accessible surface: 558.049  Positive charged surface: 326.023  Negative charged surface: 232.026  Volume: 274.25
  Hydrophobic surface: 480.085  Hydrophilic surface: 77.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.