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ACROSORGANICS-ZINC02558856

 MMsINC code: MMs00014269
Type: Neutral
Formula: C14H18N2O4
SMILES:   OC(=O)c1ccc(cc1)C1=[N+]([O-])C(C)(C)C(N1O)(C)C
InChI:   InChI=1/C14H18N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8,19H,1-4H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -3.18954  SlogP: 1.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101198  Sterimol/B1: 2.49525  Sterimol/B2: 3.1177  Sterimol/B3: 4.52265
  Sterimol/B4: 5.83469  Sterimol/L: 14.1142 
 
 Surface and Volume Properties
  Accessible surface: 482.469  Positive charged surface: 271.614  Negative charged surface: 210.854  Volume: 258.625
  Hydrophobic surface: 284.318  Hydrophilic surface: 198.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00014270
ACROSORGANICS-ZINC02558856