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NCID-ZINC05085324

 MMsINC code: MMs02438745
Type: Neutral
Formula: C12H17NO8
SMILES:   O1C(C(=O)N)C(OC(=O)C)C(OC(=O)C)C1COC(=O)C
InChI:   InChI=1/C12H17NO8/c1-5(14)18-4-8-9(19-6(2)15)10(20-7(3)16)11(21-8)12(13)17/h8-11H,4H2,1-3H3,(H2,13,17)/t8-,9+,10+,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.267 g/mol  logS: -1.40717  SlogP: -1.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113409  Sterimol/B1: 2.68801  Sterimol/B2: 2.76847  Sterimol/B3: 4.416
  Sterimol/B4: 7.81321  Sterimol/L: 14.3836 
 
 Surface and Volume Properties
  Accessible surface: 524.229  Positive charged surface: 329.701  Negative charged surface: 194.528  Volume: 258.375
  Hydrophobic surface: 326.643  Hydrophilic surface: 197.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.