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PUBCHEM-ZINC06480661

 MMsINC code: MMs03757040
Type: Neutral
Formula: C12H18O6
SMILES:   O1CC(=C)C(C)C1(O)C1OCOC2C1OCOC2
InChI:   InChI=1/C12H18O6/c1-7-3-18-12(13,8(7)2)11-10-9(15-6-17-11)4-14-5-16-10/h8-11,13H,1,3-6H2,2H3/t8-,9+,10-,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.27 g/mol  logS: -0.60419  SlogP: 0.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203529  Sterimol/B1: 2.20082  Sterimol/B2: 3.52688  Sterimol/B3: 5.31341
  Sterimol/B4: 5.9024  Sterimol/L: 12.5309 
 
 Surface and Volume Properties
  Accessible surface: 428.567  Positive charged surface: 321.286  Negative charged surface: 107.282  Volume: 232
  Hydrophobic surface: 249.388  Hydrophilic surface: 179.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.