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PUBCHEM-ZINC03165925

 MMsINC code: MMs03004222
Type: Neutral
Formula: C19H20N2O6
SMILES:   Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NCC(O)=O
InChI:   InChI=1/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(25)20-11-17(23)24)21-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,25)(H,21,26)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.377 g/mol  logS: -3.24366  SlogP: 1.69687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547775  Sterimol/B1: 2.9895  Sterimol/B2: 3.99111  Sterimol/B3: 4.67778
  Sterimol/B4: 9.16313  Sterimol/L: 18.0186 
 
 Surface and Volume Properties
  Accessible surface: 671.144  Positive charged surface: 390.531  Negative charged surface: 280.613  Volume: 341.875
  Hydrophobic surface: 430.13  Hydrophilic surface: 241.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03004223
PUBCHEM-ZINC03165925