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PUBCHEM-ZINC00597856

MMsINC code: MMs02711339

Type: Neutral
Formula: C21H16N2O6
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(c4)cc4OCOc4c3)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C21H16N2O6/c1-2-21(26)13-5-15-18-11(7-23(15)19(24)12(13)8-27-20(21)25)3-10-4-16-17(29-9-28-16)6-14(10)22-18/h3-6,26H,2,7-9H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.367 g/mol  logS: -4.37264  SlogP: 1.9211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266415  Sterimol/B1: 2.16098  Sterimol/B2: 2.44492  Sterimol/B3: 4.02921
  Sterimol/B4: 8.12491  Sterimol/L: 17.4721 
 
 Surface and Volume Properties
  Accessible surface: 592.922  Positive charged surface: 370.827  Negative charged surface: 216.66  Volume: 337.125
  Hydrophobic surface: 358.546  Hydrophilic surface: 234.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.