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IBS-ZINC06645565

 MMsINC code: MMs01959059
Type: Neutral
Formula: C19H20N2O6
SMILES:   O1c2c(OC1)cc1N(C=C(C(=O)N3CCC(CC3)C(O)=O)C(=O)c1c2)CC
InChI:   InChI=1/C19H20N2O6/c1-2-20-9-13(18(23)21-5-3-11(4-6-21)19(24)25)17(22)12-7-15-16(8-14(12)20)27-10-26-15/h7-9,11H,2-6,10H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.377 g/mol  logS: -2.70179  SlogP: 1.645  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898956  Sterimol/B1: 2.28129  Sterimol/B2: 3.73813  Sterimol/B3: 4.6283
  Sterimol/B4: 8.33455  Sterimol/L: 16.2917 
 
 Surface and Volume Properties
  Accessible surface: 596.192  Positive charged surface: 406.884  Negative charged surface: 189.308  Volume: 332.625
  Hydrophobic surface: 356.474  Hydrophilic surface: 239.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01959060
IBS-ZINC06645565