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ASINEX-ZINC00078946

 MMsINC code: MMs00070739
Type: Neutral
Formula: C17H19NO5
SMILES:   OC12C(C(OCC(C)C)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C17H19NO5/c1-9(2)8-23-15(20)13-10(3)18-17(22)12-7-5-4-6-11(12)14(19)16(13,17)21/h4-7,9,18,21-22H,8H2,1-3H3/t16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -3.10609  SlogP: 1.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705653  Sterimol/B1: 2.07234  Sterimol/B2: 3.49385  Sterimol/B3: 3.5227
  Sterimol/B4: 9.31975  Sterimol/L: 15.1234 
 
 Surface and Volume Properties
  Accessible surface: 546.495  Positive charged surface: 350.821  Negative charged surface: 195.674  Volume: 295.25
  Hydrophobic surface: 366.135  Hydrophilic surface: 180.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.