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ENAMINE-ZINC04868521

 MMsINC code: MMs01560311
Type: Neutral
Formula: C13H16N2O5
SMILES:   O(C(=O)c1cc([N+](=O)[O-])c(N)cc1)CC(=O)C(C)(C)C
InChI:   InChI=1/C13H16N2O5/c1-13(2,3)11(16)7-20-12(17)8-4-5-9(14)10(6-8)15(18)19/h4-6H,7,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -3.22174  SlogP: 1.949  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0352045  Sterimol/B1: 2.76734  Sterimol/B2: 3.59161  Sterimol/B3: 3.65548
  Sterimol/B4: 5.79792  Sterimol/L: 15.9957 
 
 Surface and Volume Properties
  Accessible surface: 509.561  Positive charged surface: 278.752  Negative charged surface: 230.809  Volume: 252.5
  Hydrophobic surface: 265.576  Hydrophilic surface: 243.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.