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ASINEX-ZINC00261786

 MMsINC code: MMs00101995
Type: Neutral
Formula: C19H21NO4
SMILES:   O(CC)c1cc(ccc1OCC(=O)Nc1ccc(cc1C)C)C=O
InChI:   InChI=1/C19H21NO4/c1-4-23-18-10-15(11-21)6-8-17(18)24-12-19(22)20-16-7-5-13(2)9-14(16)3/h5-11H,4,12H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -4.44978  SlogP: 3.53214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167268  Sterimol/B1: 2.12297  Sterimol/B2: 2.5632  Sterimol/B3: 3.19094
  Sterimol/B4: 8.94962  Sterimol/L: 18.3479 
 
 Surface and Volume Properties
  Accessible surface: 621.396  Positive charged surface: 406.685  Negative charged surface: 214.712  Volume: 323.125
  Hydrophobic surface: 487.729  Hydrophilic surface: 133.667
 
 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.