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NCID-ZINC01727084

 MMsINC code: MMs02350716
Type: Neutral
Formula: C13H22O6
SMILES:   O1CCOC1(CCC(OCC)=O)CCC(OCC)=O
InChI:   InChI=1/C13H22O6/c1-3-16-11(14)5-7-13(18-9-10-19-13)8-6-12(15)17-4-2/h3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.313 g/mol  logS: -1.71876  SlogP: 1.4161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0467786  Sterimol/B1: 2.42129  Sterimol/B2: 2.77271  Sterimol/B3: 3.94504
  Sterimol/B4: 8.30761  Sterimol/L: 17.4406 
 
 Surface and Volume Properties
  Accessible surface: 559.21  Positive charged surface: 429.459  Negative charged surface: 129.751  Volume: 268.5
  Hydrophobic surface: 417.019  Hydrophilic surface: 142.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.