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NCID-ZINC01671179

 MMsINC code: MMs02307156
Type: Neutral
Formula: C12H18O5
SMILES:   O=C1C(CCCC1C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C12H18O5/c1-3-16-11(14)8-6-5-7-9(10(8)13)12(15)17-4-2/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.271 g/mol  logS: -1.97321  SlogP: 1.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110374  Sterimol/B1: 3.39267  Sterimol/B2: 3.40296  Sterimol/B3: 3.50382
  Sterimol/B4: 7.34303  Sterimol/L: 12.6624 
 
 Surface and Volume Properties
  Accessible surface: 482.605  Positive charged surface: 346.776  Negative charged surface: 135.829  Volume: 230.625
  Hydrophobic surface: 350.82  Hydrophilic surface: 131.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.