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PUBCHEM-ZINC05499982

 MMsINC code: MMs03287997
Type: Neutral
Formula: C22H18N2O6
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3cc(ccc3c4)C(OC)=O)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C22H18N2O6/c1-3-22(28)15-8-17-18-13(9-24(17)19(25)14(15)10-30-21(22)27)6-11-4-5-12(20(26)29-2)7-16(11)23-18/h4-8,28H,3,9-10H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -4.79927  SlogP: 1.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212149  Sterimol/B1: 2.1098  Sterimol/B2: 2.44108  Sterimol/B3: 4.01283
  Sterimol/B4: 8.56035  Sterimol/L: 18.7379 
 
 Surface and Volume Properties
  Accessible surface: 634.852  Positive charged surface: 403.066  Negative charged surface: 226.626  Volume: 357.5
  Hydrophobic surface: 415.289  Hydrophilic surface: 219.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.