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PUBCHEM-ZINC05997122

 MMsINC code: MMs03481134
Type: Neutral
Formula: C10H16N2O8
SMILES:   O(C(=O)N(CCN(CC(O)=O)C(OC)=O)CC(O)=O)C
InChI:   InChI=1/C10H16N2O8/c1-19-9(17)11(5-7(13)14)3-4-12(6-8(15)16)10(18)20-2/h3-6H2,1-2H3,(H,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.244 g/mol  logS: 0.13098  SlogP: -0.7076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775321  Sterimol/B1: 2.73429  Sterimol/B2: 3.25099  Sterimol/B3: 3.72044
  Sterimol/B4: 7.5035  Sterimol/L: 12.5704 
 
 Surface and Volume Properties
  Accessible surface: 517.994  Positive charged surface: 385.087  Negative charged surface: 132.907  Volume: 248.375
  Hydrophobic surface: 268.626  Hydrophilic surface: 249.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03481135
PUBCHEM-ZINC05997122