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PUBCHEM-ZINC05819444

 MMsINC code: MMs03398538
Type: Ionized
Formula: C14H21N2O8-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1N1C(=O)C(CC)(CC)C(=O)NC1=O
InChI:   InChI=1/C14H21N2O8/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/h6-10,17-19H,3-5H2,1-2H3,(H,15,21,23)/q-1/t6-,7-,8+,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=12.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.328 g/mol  logS: -1.17127  SlogP: -1.8907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128599  Sterimol/B1: 2.43578  Sterimol/B2: 3.44902  Sterimol/B3: 4.57614
  Sterimol/B4: 7.48798  Sterimol/L: 13.1522 
 
 Surface and Volume Properties
  Accessible surface: 517.805  Positive charged surface: 316.742  Negative charged surface: 201.062  Volume: 294.375
  Hydrophobic surface: 244.446  Hydrophilic surface: 273.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 1  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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Parent related molecule:


MMs03398537
PUBCHEM-ZINC05819444