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IBS-ZINC02026367

 MMsINC code: MMs01780848
Type: Neutral
Formula: C17H20N2O6
SMILES:   O1c2cc(ccc2OC1)\C=C(/NC(=O)C)\C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C17H20N2O6/c1-9(2)15(17(22)23)19-16(21)12(18-10(3)20)6-11-4-5-13-14(7-11)25-8-24-13/h4-7,9,15H,8H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b12-6+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.355 g/mol  logS: -2.964  SlogP: 1.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171066  Sterimol/B1: 2.48735  Sterimol/B2: 3.93242  Sterimol/B3: 5.90249
  Sterimol/B4: 7.37482  Sterimol/L: 13.2849 
 
 Surface and Volume Properties
  Accessible surface: 580.753  Positive charged surface: 387.161  Negative charged surface: 193.593  Volume: 313.75
  Hydrophobic surface: 368.801  Hydrophilic surface: 211.952
 
 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


MMs01780851
IBS-ZINC02026367


MMs01780850
IBS-ZINC02026367


MMs01780849
IBS-ZINC02026367