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NCID-ZINC05851350

 MMsINC code: MMs02507960
Type: Neutral
Formula: C16H24O4
SMILES:   O1C(CCCCCC2C(CC(=O)C2)C(=O)CCC1=O)C
InChI:   InChI=1/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h11-12,14H,2-10H2,1H3/t11-,12+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.364 g/mol  logS: -2.59599  SlogP: 2.8268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891938  Sterimol/B1: 2.81069  Sterimol/B2: 3.42051  Sterimol/B3: 4.39284
  Sterimol/B4: 5.36034  Sterimol/L: 14.3567 
 
 Surface and Volume Properties
  Accessible surface: 479.865  Positive charged surface: 339.777  Negative charged surface: 140.089  Volume: 277.75
  Hydrophobic surface: 372.673  Hydrophilic surface: 107.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.