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NCID-ZINC01669835

 MMsINC code: MMs02305916
Type: Ionized
Formula: C9H11NO6-2
SMILES:   O=C(CCC(NC(=O)C)(C(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C9H13NO6/c1-5(11)3-4-9(7(13)14,8(15)16)10-6(2)12/h3-4H2,1-2H3,(H,10,12)(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.188 g/mol  logS: -0.70545  SlogP: -3.2697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105218  Sterimol/B1: 3.56394  Sterimol/B2: 3.69208  Sterimol/B3: 4.17511
  Sterimol/B4: 4.68843  Sterimol/L: 13.3145 
 
 Surface and Volume Properties
  Accessible surface: 419.159  Positive charged surface: 204.704  Negative charged surface: 214.455  Volume: 197
  Hydrophobic surface: 209.599  Hydrophilic surface: 209.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02305915
NCID-ZINC01669835