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ASINEX-ZINC01460010

MMsINC code: MMs00254930

Type: Neutral
Formula: C11H14O3
SMILES:   O(C(C(O)=O)(C)C)c1ccccc1C
InChI:   InChI=1/C11H14O3/c1-8-6-4-5-7-9(8)14-11(2,3)10(12)13/h4-7H,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.5704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.24599  SlogP: 2.23702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15343  Sterimol/B1: 1.99739  Sterimol/B2: 3.33264  Sterimol/B3: 3.94206
  Sterimol/B4: 6.77911  Sterimol/L: 10.7841 
 
 Surface and Volume Properties
  Accessible surface: 398.733  Positive charged surface: 244.703  Negative charged surface: 154.031  Volume: 191.625
  Hydrophobic surface: 290.137  Hydrophilic surface: 108.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00254931
ASINEX-ZINC01460010