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SIAL-ZINC05313974

 MMsINC code: MMs03928733
Type: Ionized
Formula: C11H13N2O4-
SMILES:   O(C(C)(C)C)C(=O)n1cc(nc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C11H14N2O4/c1-11(2,3)17-10(16)13-6-8(12-7-13)4-5-9(14)15/h4-7H,1-3H3,(H,14,15)/p-1/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.235 g/mol  logS: -2.21746  SlogP: 0.4294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489597  Sterimol/B1: 2.38028  Sterimol/B2: 2.99745  Sterimol/B3: 4.19407
  Sterimol/B4: 4.91624  Sterimol/L: 15.5242 
 
 Surface and Volume Properties
  Accessible surface: 462.437  Positive charged surface: 266.607  Negative charged surface: 195.83  Volume: 222.75
  Hydrophobic surface: 246.383  Hydrophilic surface: 216.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03928732
SIAL-ZINC05313974