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PUBCHEM-ZINC06263670

 MMsINC code: MMs03645943
Type: Neutral
Formula: C22H20N2O5
SMILES:   O1c2cc(ccc2OC1)C1N(C(=O)CC)C(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C22H20N2O5/c1-2-19(25)24-16(22(26)27)10-14-13-5-3-4-6-15(13)23-20(14)21(24)12-7-8-17-18(9-12)29-11-28-17/h3-9,16,21,23H,2,10-11H2,1H3,(H,26,27)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -3.97968  SlogP: 3.32937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325995  Sterimol/B1: 2.48842  Sterimol/B2: 2.67344  Sterimol/B3: 6.56814
  Sterimol/B4: 10.3674  Sterimol/L: 14.054 
 
 Surface and Volume Properties
  Accessible surface: 615.668  Positive charged surface: 385.121  Negative charged surface: 225.056  Volume: 356
  Hydrophobic surface: 424.567  Hydrophilic surface: 191.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03645944
PUBCHEM-ZINC06263670