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PUBCHEM-ZINC02512061

 MMsINC code: MMs02891051
Type: Neutral
Formula: C18H20N2O6
SMILES:   Oc1ccc(cc1-c1cc(ccc1O)CC(N)C(O)=O)CC(N)C(O)=O
InChI:   InChI=1/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -2.53182  SlogP: 0.67354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122895  Sterimol/B1: 2.92933  Sterimol/B2: 4.03214  Sterimol/B3: 4.68617
  Sterimol/B4: 6.42049  Sterimol/L: 16.1816 
 
 Surface and Volume Properties
  Accessible surface: 611.56  Positive charged surface: 383.095  Negative charged surface: 227.137  Volume: 325.125
  Hydrophobic surface: 259.608  Hydrophilic surface: 351.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.