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PUBCHEM-ZINC05923145

 MMsINC code: MMs03444910
Type: Neutral
Formula: C12H22N2O6
SMILES:   O(\[N+](\[O-])=C\C(=O)NC(C(C)C)C(O)C(CC)C(O)=O)C
InChI:   InChI=1/C12H22N2O6/c1-5-8(12(17)18)11(16)10(7(2)3)13-9(15)6-14(19)20-4/h6-8,10-11,16H,5H2,1-4H3,(H,13,15)(H,17,18)/b14-6+/t8-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=79.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.316 g/mol  logS: -1.47946  SlogP: -0.2586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225126  Sterimol/B1: 1.98685  Sterimol/B2: 2.44287  Sterimol/B3: 6.55896
  Sterimol/B4: 7.47203  Sterimol/L: 13.7265 
 
 Surface and Volume Properties
  Accessible surface: 508.323  Positive charged surface: 335.072  Negative charged surface: 173.251  Volume: 270.125
  Hydrophobic surface: 295.518  Hydrophilic surface: 212.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03444911
PUBCHEM-ZINC05923145