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CHEMBLOCK-ZINC04594613

 MMsINC code: MMs00560685
Type: Ionized
Formula: C19H19N2O7-
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)[O-]
InChI:   InChI=1/C19H20N2O7/c1-3-28-16-8-7-12(10-17(16)27-2)15(11-18(22)23)20-19(24)13-5-4-6-14(9-13)21(25)26/h4-10,15H,3,11H2,1-2H3,(H,20,24)(H,22,23)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.368 g/mol  logS: -4.65532  SlogP: 1.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136259  Sterimol/B1: 2.61628  Sterimol/B2: 3.65434  Sterimol/B3: 6.01648
  Sterimol/B4: 8.60151  Sterimol/L: 16.9833 
 
 Surface and Volume Properties
  Accessible surface: 649.315  Positive charged surface: 359.364  Negative charged surface: 289.951  Volume: 347.875
  Hydrophobic surface: 416.404  Hydrophilic surface: 232.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00560684
CHEMBLOCK-ZINC04594613