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CHEMBRIDGE-ZINC04311864

 MMsINC code: MMs00767939
Type: Ionized
Formula: C16H15N2O7-
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCCC(=O)[O-])C1=O)c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C16H16N2O7/c1-9(19)13-14(10-4-6-11(7-5-10)18(24)25)17(16(23)15(13)22)8-2-3-12(20)21/h4-7,14,19H,2-3,8H2,1H3,(H,20,21)/p-1/b13-9-/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.303 g/mol  logS: -3.23227  SlogP: 0.5048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.277903  Sterimol/B1: 2.30906  Sterimol/B2: 4.31051  Sterimol/B3: 6.04677
  Sterimol/B4: 8.36793  Sterimol/L: 13.0894 
 
 Surface and Volume Properties
  Accessible surface: 550.524  Positive charged surface: 249.768  Negative charged surface: 300.755  Volume: 299.25
  Hydrophobic surface: 258.138  Hydrophilic surface: 292.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00767933
CHEMBRIDGE-ZINC04311864