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IBS-ZINC02026367

 MMsINC code: MMs01780849
Type: Tautomer
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)=122.313 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: 0.069433  Sterimol/B1: 2.51664  Sterimol/B2: 3.25585  Sterimol/B3: 4.9869
  Sterimol/B4: 6.62161  Sterimol/L: 16.0773 
 
 Surface and Volume Properties
  Accessible surface: 572.592  Positive charged surface: 367.932  Negative charged surface: 204.66  Volume: 314
  Hydrophobic surface: 353.907  Hydrophilic surface: 218.685
 
 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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Parent related molecule:


MMs01780848
IBS-ZINC02026367