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PUBCHEM-ZINC02039821

 MMsINC code: MMs02862614
Type: Neutral
Formula: C18H20N2O6
SMILES:   Oc1ccccc1C(NCCNC(C(O)=O)c1ccccc1O)C(O)=O
InChI:   InChI=1/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -1.928  SlogP: 1.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889119  Sterimol/B1: 2.55446  Sterimol/B2: 2.92219  Sterimol/B3: 5.1492
  Sterimol/B4: 6.60113  Sterimol/L: 17.4764 
 
 Surface and Volume Properties
  Accessible surface: 625.193  Positive charged surface: 383.337  Negative charged surface: 241.856  Volume: 332
  Hydrophobic surface: 379.798  Hydrophilic surface: 245.395
 
 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


MMs02862615
PUBCHEM-ZINC02039821