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ASINEX-ZINC04902640

 MMsINC code: MMs00399500
Type: Neutral
Formula: C14H15NO4
SMILES:   O(CC)c1c2C=C(C=O)C(=O)Nc2c(OCC)cc1
InChI:   InChI=1/C14H15NO4/c1-3-18-11-5-6-12(19-4-2)13-10(11)7-9(8-16)14(17)15-13/h5-8H,3-4H2,1-2H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -3.01251  SlogP: 2.0184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0192402  Sterimol/B1: 2.37706  Sterimol/B2: 2.37988  Sterimol/B3: 2.50997
  Sterimol/B4: 9.23395  Sterimol/L: 13.8042 
 
 Surface and Volume Properties
  Accessible surface: 493.944  Positive charged surface: 341.987  Negative charged surface: 151.958  Volume: 245.875
  Hydrophobic surface: 321.566  Hydrophilic surface: 172.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.