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CHEMBLOCK-ZINC04594613

 MMsINC code: MMs00560684
Type: Neutral
Formula: C19H20N2O7
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)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8503 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: 0.0865916  Sterimol/B1: 2.45325  Sterimol/B2: 4.26204  Sterimol/B3: 4.62847
  Sterimol/B4: 8.8688  Sterimol/L: 18.5784 
 
 Surface and Volume Properties
  Accessible surface: 654.496  Positive charged surface: 383.864  Negative charged surface: 270.632  Volume: 345.875
  Hydrophobic surface: 423.468  Hydrophilic surface: 231.028
 
 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


MMs00560685
CHEMBLOCK-ZINC04594613