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PUBCHEM-ZINC06092923

 MMsINC code: MMs03539107
Type: Neutral
Formula: C18H20N2O6
SMILES:   O(c1cc(ccc1O)CC(N)C(O)=O)c1ccc(cc1)CC(N)C(O)=O
InChI:   InChI=1/C18H20N2O6/c19-13(17(22)23)7-10-1-4-12(5-2-10)26-16-9-11(3-6-15(16)21)8-14(20)18(24)25/h1-6,9,13-14,21H,7-8,19-20H2,(H,22,23)(H,24,25)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -2.2501  SlogP: 1.09324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743867  Sterimol/B1: 2.48864  Sterimol/B2: 4.98208  Sterimol/B3: 5.68256
  Sterimol/B4: 6.45718  Sterimol/L: 15.8469 
 
 Surface and Volume Properties
  Accessible surface: 614.699  Positive charged surface: 380.519  Negative charged surface: 234.18  Volume: 327.375
  Hydrophobic surface: 293.547  Hydrophilic surface: 321.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.