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PUBCHEM-ZINC03954245

 MMsINC code: MMs03085138
Type: Neutral
Formula: C20H18N2O5
SMILES:   O=C1N2C(=CC(C(O)(CC)C(O)=O)=C1CO)c1nc3c(cc1C2)cccc3
InChI:   InChI=1/C20H18N2O5/c1-2-20(27,19(25)26)14-8-16-17-12(9-22(16)18(24)13(14)10-23)7-11-5-3-4-6-15(11)21-17/h3-8,23,27H,2,9-10H2,1H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -3.65383  SlogP: 1.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407934  Sterimol/B1: 2.1952  Sterimol/B2: 2.45541  Sterimol/B3: 4.59035
  Sterimol/B4: 7.94225  Sterimol/L: 16.3599 
 
 Surface and Volume Properties
  Accessible surface: 565.118  Positive charged surface: 348.977  Negative charged surface: 210.137  Volume: 324.875
  Hydrophobic surface: 355.752  Hydrophilic surface: 209.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03085139
PUBCHEM-ZINC03954245