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ASINEX-ZINC05000637

 MMsINC code: MMs00429748
Type: Neutral
Formula: C14H18N2O4
SMILES:   O(C(C)C)C(=O)Cn1c2c(n(cc2)C)cc1C(OC)=O
InChI:   InChI=1/C14H18N2O4/c1-9(2)20-13(17)8-16-10-5-6-15(3)11(10)7-12(16)14(18)19-4/h5-7,9H,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -1.47206  SlogP: 2.3436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0680373  Sterimol/B1: 2.79816  Sterimol/B2: 3.79514  Sterimol/B3: 3.97177
  Sterimol/B4: 7.0009  Sterimol/L: 14.5876 
 
 Surface and Volume Properties
  Accessible surface: 530.29  Positive charged surface: 372.568  Negative charged surface: 157.722  Volume: 270
  Hydrophobic surface: 403.481  Hydrophilic surface: 126.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.