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PUBCHEM-ZINC04098279

 MMsINC code: MMs03090907
Type: Neutral
Formula: C16H26O3
SMILES:   O(C(=O)C=1CCC(CC=1)C(CC(=O)CC(C)C)C)C
InChI:   InChI=1/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.381 g/mol  logS: -3.81508  SlogP: 3.5273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437597  Sterimol/B1: 1.969  Sterimol/B2: 3.60606  Sterimol/B3: 4.67472
  Sterimol/B4: 4.71043  Sterimol/L: 18.4857 
 
 Surface and Volume Properties
  Accessible surface: 543.642  Positive charged surface: 411.378  Negative charged surface: 132.264  Volume: 286.625
  Hydrophobic surface: 420.695  Hydrophilic surface: 122.947
 
 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.