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NCID-ZINC01677844

 MMsINC code: MMs02312770
Type: Neutral
Formula: C12H16O4
SMILES:   O(CC(OC(C)C)=O)c1ccc(OC)cc1
InChI:   InChI=1/C12H16O4/c1-9(2)16-12(13)8-15-11-6-4-10(14-3)5-7-11/h4-7,9H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.54823  SlogP: 2.0256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323342  Sterimol/B1: 2.1248  Sterimol/B2: 3.82104  Sterimol/B3: 4.04905
  Sterimol/B4: 4.47323  Sterimol/L: 16.446 
 
 Surface and Volume Properties
  Accessible surface: 480.818  Positive charged surface: 329.186  Negative charged surface: 151.631  Volume: 221.75
  Hydrophobic surface: 380.981  Hydrophilic surface: 99.837
 
 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.