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IBS-ZINC02300926

 MMsINC code: MMs01827489
Type: Neutral
Formula: C17H22N2O6
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCCOC)=O
InChI:   InChI=1/C17H22N2O6/c1-4-24-13-9-11(5-6-12(13)20)15-14(10(2)18-17(22)19-15)16(21)25-8-7-23-3/h5-6,9,14-15,20H,2,4,7-8H2,1,3H3,(H2,18,19,22)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.371 g/mol  logS: -2.40578  SlogP: 1.5598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119328  Sterimol/B1: 2.36985  Sterimol/B2: 3.74546  Sterimol/B3: 4.35723
  Sterimol/B4: 9.23812  Sterimol/L: 16.3819 
 
 Surface and Volume Properties
  Accessible surface: 627.056  Positive charged surface: 462.033  Negative charged surface: 165.023  Volume: 321.25
  Hydrophobic surface: 402.525  Hydrophilic surface: 224.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.