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CHEMBLOCK-ZINC04076297

MMsINC code: MMs00542057

Type: Neutral
Formula: C11H12O3
SMILES:   O1CCOc2c1cc(cc2)C(=O)CC
InChI:   InChI=1/C11H12O3/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7H,2,5-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.214 g/mol  logS: -2.14852  SlogP: 2.0505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270577  Sterimol/B1: 2.87697  Sterimol/B2: 2.91385  Sterimol/B3: 3.18143
  Sterimol/B4: 4.63876  Sterimol/L: 13.5486 
 
 Surface and Volume Properties
  Accessible surface: 397.346  Positive charged surface: 281.586  Negative charged surface: 115.76  Volume: 185.125
  Hydrophobic surface: 323.07  Hydrophilic surface: 74.276
 
 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.