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ASINEX-ZINC04018436

 MMsINC code: MMs00296880
Type: Neutral
Formula: C13H23NO5
SMILES:   OC(=O)C1CC(NC(=O)C(O)C(CO)(C)C)CCC1
InChI:   InChI=1/C13H23NO5/c1-13(2,7-15)10(16)11(17)14-9-5-3-4-8(6-9)12(18)19/h8-10,15-16H,3-7H2,1-2H3,(H,14,17)(H,18,19)/t8-,9+,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.329 g/mol  logS: -0.67158  SlogP: 0.1254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101257  Sterimol/B1: 2.53273  Sterimol/B2: 3.21779  Sterimol/B3: 4.7546
  Sterimol/B4: 5.46327  Sterimol/L: 13.7346 
 
 Surface and Volume Properties
  Accessible surface: 489.254  Positive charged surface: 342.818  Negative charged surface: 146.435  Volume: 261
  Hydrophobic surface: 259.314  Hydrophilic surface: 229.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00296881
ASINEX-ZINC04018436