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PUBCHEM-ZINC05140139

 MMsINC code: MMs03211948
Type: Neutral
Formula: C20H18N2O6
SMILES:   Oc1cc2c(nc3C=4N(Cc3c2)C(=O)C(CO)=C(C=4)C(O)(CC)C(O)=O)cc1
InChI:   InChI=1/C20H18N2O6/c1-2-20(28,19(26)27)14-7-16-17-11(8-22(16)18(25)13(14)9-23)5-10-6-12(24)3-4-15(10)21-17/h3-7,23-24,28H,2,8-9H2,1H3,(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.372 g/mol  logS: -3.29188  SlogP: 1.4181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652785  Sterimol/B1: 2.29582  Sterimol/B2: 3.22586  Sterimol/B3: 6.28513
  Sterimol/B4: 6.44687  Sterimol/L: 16.6049 
 
 Surface and Volume Properties
  Accessible surface: 589.074  Positive charged surface: 376.665  Negative charged surface: 207.003  Volume: 330
  Hydrophobic surface: 316.779  Hydrophilic surface: 272.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03211949
PUBCHEM-ZINC05140139