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ASINEX-ZINC04943450

MMsINC code: MMs00408008

Type: Neutral
Formula: C13H16O4
SMILES:   O(C)c1ccc(cc1C(=O)CCC(O)=O)CC
InChI:   InChI=1/C13H16O4/c1-3-9-4-6-12(17-2)10(8-9)11(14)5-7-13(15)16/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.48899  SlogP: 2.30507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451688  Sterimol/B1: 2.05505  Sterimol/B2: 2.51974  Sterimol/B3: 3.42184
  Sterimol/B4: 9.47035  Sterimol/L: 13.357 
 
 Surface and Volume Properties
  Accessible surface: 471.975  Positive charged surface: 329.706  Negative charged surface: 142.269  Volume: 230
  Hydrophobic surface: 319.999  Hydrophilic surface: 151.976
 
 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


MMs00408009
ASINEX-ZINC04943450