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NCID-ZINC01687153

 MMsINC code: MMs02319852
Type: Neutral
Formula: C11H14O5
SMILES:   o1cccc1C(OC(=O)CC)OC(=O)CC
InChI:   InChI=1/C11H14O5/c1-3-9(12)15-11(16-10(13)4-2)8-6-5-7-14-8/h5-7,11H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.228 g/mol  logS: -2.22534  SlogP: 2.2801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0972218  Sterimol/B1: 2.42361  Sterimol/B2: 2.44704  Sterimol/B3: 3.9413
  Sterimol/B4: 8.87954  Sterimol/L: 12.618 
 
 Surface and Volume Properties
  Accessible surface: 461.219  Positive charged surface: 285.937  Negative charged surface: 175.282  Volume: 213
  Hydrophobic surface: 362.423  Hydrophilic surface: 98.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.