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NCID-ZINC05601126

 MMsINC code: MMs02479274
Type: Neutral
Formula: C12H16O6
SMILES:   O1CC(O)C2OC(=O)C(OCC=C)(CC=C)C12O
InChI:   InChI=1/C12H16O6/c1-3-5-11(16-6-4-2)10(14)18-9-8(13)7-17-12(9,11)15/h3-4,8-9,13,15H,1-2,5-7H2/t8-,9-,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.254 g/mol  logS: -1.42038  SlogP: -0.491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16434  Sterimol/B1: 2.42761  Sterimol/B2: 2.51186  Sterimol/B3: 4.44301
  Sterimol/B4: 7.52098  Sterimol/L: 11.8818 
 
 Surface and Volume Properties
  Accessible surface: 444.212  Positive charged surface: 278.165  Negative charged surface: 166.047  Volume: 231.125
  Hydrophobic surface: 217.329  Hydrophilic surface: 226.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.