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PUBCHEM-ZINC05819444

 MMsINC code: MMs03398537
Type: Neutral
Formula: C14H22N2O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(CC)(CC)C(=O)NC1=O
InChI:   InChI=1/C14H22N2O8/c1-3-14(4-2)11(21)15-13(23)16(12(14)22)10-9(20)8(19)7(18)6(5-17)24-10/h6-10,17-20H,3-5H2,1-2H3,(H,15,21,23)/t6-,7-,8+,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=44.5442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.336 g/mol  logS: -1.09975  SlogP: -2.3289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117437  Sterimol/B1: 2.84303  Sterimol/B2: 3.35404  Sterimol/B3: 4.64021
  Sterimol/B4: 7.35361  Sterimol/L: 13.0891 
 
 Surface and Volume Properties
  Accessible surface: 526.619  Positive charged surface: 355.019  Negative charged surface: 171.6  Volume: 295
  Hydrophobic surface: 232.4  Hydrophilic surface: 294.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03398538
PUBCHEM-ZINC05819444