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CHEMBLOCK-ZINC04580706

 MMsINC code: MMs00559223
Type: Neutral
Formula: C19H20N2O7
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)c1ccccc1[N+](=O)[O-])CC(O)=O
InChI:   InChI=1/C19H20N2O7/c1-3-28-16-9-8-12(10-17(16)27-2)14(11-18(22)23)20-19(24)13-6-4-5-7-15(13)21(25)26/h4-10,14H,3,11H2,1-2H3,(H,20,24)(H,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.376 g/mol  logS: -4.39487  SlogP: 3.0434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154814  Sterimol/B1: 2.45205  Sterimol/B2: 4.61627  Sterimol/B3: 5.32101
  Sterimol/B4: 8.94255  Sterimol/L: 16.5689 
 
 Surface and Volume Properties
  Accessible surface: 645.634  Positive charged surface: 391.598  Negative charged surface: 254.035  Volume: 346.5
  Hydrophobic surface: 434.973  Hydrophilic surface: 210.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00559224
CHEMBLOCK-ZINC04580706