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CHEMBRIDGE-ZINC04311864

 MMsINC code: MMs00767934
Type: Tautomer
Formula: C16H16N2O7
SMILES:   OC1=C(C(=O)C)C(N(CCCC(O)=O)C1=O)c1ccc([N+](=O)[O-])cc1
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/h4-7,14,22H,2-3,8H2,1H3,(H,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=62.1499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.311 g/mol  logS: -2.97182  SlogP: 1.8395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201751  Sterimol/B1: 2.22512  Sterimol/B2: 3.92315  Sterimol/B3: 5.88061
  Sterimol/B4: 7.71809  Sterimol/L: 14.4873 
 
 Surface and Volume Properties
  Accessible surface: 557.509  Positive charged surface: 288.631  Negative charged surface: 268.879  Volume: 299.375
  Hydrophobic surface: 260.812  Hydrophilic surface: 296.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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