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ASINEX-ZINC04309823

MMsINC code: MMs00324106

Type: Neutral
Formula: C14H16O4
SMILES:   O1c2c(C(=CC1=O)C)c(OCC)cc(OCC)c2
InChI:   InChI=1/C14H16O4/c1-4-16-10-7-11(17-5-2)14-9(3)6-13(15)18-12(14)8-10/h6-8H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.278 g/mol  logS: -3.85658  SlogP: 2.8063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024897  Sterimol/B1: 2.37577  Sterimol/B2: 2.37585  Sterimol/B3: 4.7611
  Sterimol/B4: 7.71398  Sterimol/L: 13.309 
 
 Surface and Volume Properties
  Accessible surface: 479.021  Positive charged surface: 314.986  Negative charged surface: 164.035  Volume: 241
  Hydrophobic surface: 358.37  Hydrophilic surface: 120.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.