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NCID-ZINC05017669

 MMsINC code: MMs02428719
Type: Neutral
Formula: C9H16O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC=C
InChI:   InChI=1/C9H16O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h2,5-13H,1,3-4H2/t5-,6+,7+,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.221 g/mol  logS: 0.40854  SlogP: -2.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183872  Sterimol/B1: 2.85831  Sterimol/B2: 3.98152  Sterimol/B3: 4.07398
  Sterimol/B4: 5.83299  Sterimol/L: 12.0696 
 
 Surface and Volume Properties
  Accessible surface: 423.373  Positive charged surface: 309.288  Negative charged surface: 114.084  Volume: 200
  Hydrophobic surface: 185.387  Hydrophilic surface: 237.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.