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NCID-ZINC05134840

 MMsINC code: MMs02444511
Type: Neutral
Formula: C12H17NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1(CC(O)C=C1)C#N
InChI:   InChI=1/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8-,9-,10-,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.268 g/mol  logS: -0.12649  SlogP: -2.61392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174348  Sterimol/B1: 3.15032  Sterimol/B2: 3.57528  Sterimol/B3: 5.03752
  Sterimol/B4: 6.67443  Sterimol/L: 12.4893 
 
 Surface and Volume Properties
  Accessible surface: 478.921  Positive charged surface: 339.161  Negative charged surface: 139.76  Volume: 247
  Hydrophobic surface: 190.725  Hydrophilic surface: 288.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.