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ASINEX-ZINC02102664

MMsINC code: MMs00263831

Type: Neutral
Formula: C11H14O4
SMILES:   O(CC)c1cc(ccc1OCCO)C=O
InChI:   InChI=1/C11H14O4/c1-2-14-11-7-9(8-13)3-4-10(11)15-6-5-12/h3-4,7-8,12H,2,5-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.0474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -1.61642  SlogP: 1.2689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384127  Sterimol/B1: 1.969  Sterimol/B2: 2.48956  Sterimol/B3: 2.83078
  Sterimol/B4: 9.34838  Sterimol/L: 12.0099 
 
 Surface and Volume Properties
  Accessible surface: 447.166  Positive charged surface: 322.952  Negative charged surface: 124.213  Volume: 202.75
  Hydrophobic surface: 299.605  Hydrophilic surface: 147.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.