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PUBCHEM-ZINC05408786

 MMsINC code: MMs03259653
Type: Neutral
Formula: C20H18N2O6
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(CCC(O)=O)C(=O)C1=O)c1ncccc1
InChI:   InChI=1/C20H18N2O6/c1-28-13-7-5-12(6-8-13)18(25)16-17(14-4-2-3-10-21-14)22(11-9-15(23)24)20(27)19(16)26/h2-8,10,16-17H,9,11H2,1H3,(H,23,24)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.372 g/mol  logS: -2.58386  SlogP: 1.6119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145372  Sterimol/B1: 2.15751  Sterimol/B2: 4.5985  Sterimol/B3: 5.67907
  Sterimol/B4: 6.37194  Sterimol/L: 16.5433 
 
 Surface and Volume Properties
  Accessible surface: 585.326  Positive charged surface: 372.739  Negative charged surface: 212.588  Volume: 340.75
  Hydrophobic surface: 372.317  Hydrophilic surface: 213.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03259654
PUBCHEM-ZINC05408786