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IBS-ZINC00100613

 MMsINC code: MMs01729939
Type: Neutral
Formula: C17H20N2O5
SMILES:   OC1CCN(CC1)C1CC(=O)N(C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H20N2O5/c1-24-17(23)11-2-4-12(5-3-11)19-15(21)10-14(16(19)22)18-8-6-13(20)7-9-18/h2-5,13-14,20H,6-10H2,1H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.52851  SlogP: 0.5618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393713  Sterimol/B1: 3.37677  Sterimol/B2: 3.39581  Sterimol/B3: 3.53658
  Sterimol/B4: 5.29157  Sterimol/L: 18.731 
 
 Surface and Volume Properties
  Accessible surface: 570.71  Positive charged surface: 399.817  Negative charged surface: 170.893  Volume: 306
  Hydrophobic surface: 417.475  Hydrophilic surface: 153.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.