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NCID-ZINC01561429

MMsINC code: MMs02223589

Type: Neutral
Formula: C13H16O4
SMILES:   Oc1c(C)c(O)ccc1C(=O)C(=O)CCCC
InChI:   InChI=1/C13H16O4/c1-3-4-5-11(15)13(17)9-6-7-10(14)8(2)12(9)16/h6-7,14,16H,3-5H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.69728  SlogP: 2.34822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0174802  Sterimol/B1: 2.41712  Sterimol/B2: 2.64949  Sterimol/B3: 3.96868
  Sterimol/B4: 4.50158  Sterimol/L: 15.8621 
 
 Surface and Volume Properties
  Accessible surface: 475.405  Positive charged surface: 319.82  Negative charged surface: 155.586  Volume: 230.5
  Hydrophobic surface: 320.401  Hydrophilic surface: 155.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.