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ACROSORGANICS-ZINC02567681

 MMsINC code: MMs00014467
Type: Ionized
Formula: C13H17N2O4-
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccncc1)C(=O)[O-]
InChI:   InChI=1/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-4-6-14-7-5-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -1.64908  SlogP: 0.26727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180776  Sterimol/B1: 2.23867  Sterimol/B2: 5.15888  Sterimol/B3: 5.36472
  Sterimol/B4: 5.51695  Sterimol/L: 11.5792 
 
 Surface and Volume Properties
  Accessible surface: 479.718  Positive charged surface: 314.308  Negative charged surface: 165.41  Volume: 254.75
  Hydrophobic surface: 301.935  Hydrophilic surface: 177.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00014466
ACROSORGANICS-ZINC02567681