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PUBCHEM-ZINC02025311

 MMsINC code: MMs02857679
Type: Neutral
Formula: C22H18N2O7
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4OC)C2=O)C(O)(CC(OC)=O)C1=O
InChI:   InChI=1/C22H18N2O7/c1-29-17(25)8-22(28)14-7-16-18-12(9-24(16)20(26)13(14)10-31-21(22)27)19(30-2)11-5-3-4-6-15(11)23-18/h3-7,28H,8-10H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.393 g/mol  logS: -4.22903  SlogP: 1.3541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0314473  Sterimol/B1: 3.3014  Sterimol/B2: 3.3546  Sterimol/B3: 3.52421
  Sterimol/B4: 8.1416  Sterimol/L: 17.6587 
 
 Surface and Volume Properties
  Accessible surface: 647.557  Positive charged surface: 432.861  Negative charged surface: 209.315  Volume: 363
  Hydrophobic surface: 453.622  Hydrophilic surface: 193.935
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.