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CHEMBRIDGE-ZINC04311864

 MMsINC code: MMs00767937
Type: Ionized
Formula: C16H15N2O7-
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)/p-1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=43.5637 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: 0.277152  Sterimol/B1: 1.99151  Sterimol/B2: 3.46221  Sterimol/B3: 6.46146
  Sterimol/B4: 8.78848  Sterimol/L: 14.1618 
 
 Surface and Volume Properties
  Accessible surface: 558.177  Positive charged surface: 256.594  Negative charged surface: 301.583  Volume: 300
  Hydrophobic surface: 265.228  Hydrophilic surface: 292.949
 
 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