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NCID-ZINC05120902

 MMsINC code: MMs02443109
Type: Neutral
Formula: C8H16N2O5
SMILES:   O1CC(O)C(NC(=O)NC)C(O)C1OC
InChI:   InChI=1/C8H16N2O5/c1-9-8(13)10-5-4(11)3-15-7(14-2)6(5)12/h4-7,11-12H,3H2,1-2H3,(H2,9,10,13)/t4-,5+,6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.225 g/mol  logS: 0.4859  SlogP: -1.9915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150594  Sterimol/B1: 3.35064  Sterimol/B2: 3.66725  Sterimol/B3: 3.75224
  Sterimol/B4: 5.65037  Sterimol/L: 12.8106 
 
 Surface and Volume Properties
  Accessible surface: 424.606  Positive charged surface: 367.465  Negative charged surface: 57.1406  Volume: 197.75
  Hydrophobic surface: 271.272  Hydrophilic surface: 153.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.