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PUBCHEM-ZINC06094155

 MMsINC code: MMs03540322
Type: Neutral
Formula: C20H17N3O4
SMILES:   Oc1ccc2[nH]cc(c2c1-c1c2cc(O)ccc2ncc1)CC(N)C(O)=O
InChI:   InChI=1/C20H17N3O4/c21-14(20(26)27)7-10-9-23-16-3-4-17(25)19(18(10)16)12-5-6-22-15-2-1-11(24)8-13(12)15/h1-6,8-9,14,23-25H,7,21H2,(H,26,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -3.68803  SlogP: 2.74867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375246  Sterimol/B1: 3.66735  Sterimol/B2: 3.85991  Sterimol/B3: 6.88874
  Sterimol/B4: 6.99832  Sterimol/L: 12.5215 
 
 Surface and Volume Properties
  Accessible surface: 536.591  Positive charged surface: 346.79  Negative charged surface: 187.298  Volume: 327.125
  Hydrophobic surface: 282.102  Hydrophilic surface: 254.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.