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CHEMDIV-ZINC04157355

 MMsINC code: MMs00930001
Type: Neutral
Formula: C20H23NO4
SMILES:   O=C1N(c2ccccc2C(OCCCC)=O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C20H23NO4/c1-2-3-10-25-20(24)14-6-4-5-7-15(14)21-18(22)16-12-8-9-13(11-12)17(16)19(21)23/h4-7,12-13,16-17H,2-3,8-11H2,1H3/t12-,13+,16-,17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -4.95202  SlogP: 3.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551723  Sterimol/B1: 3.77626  Sterimol/B2: 3.97323  Sterimol/B3: 4.01816
  Sterimol/B4: 7.77579  Sterimol/L: 16.4726 
 
 Surface and Volume Properties
  Accessible surface: 587.439  Positive charged surface: 396.527  Negative charged surface: 190.913  Volume: 328.375
  Hydrophobic surface: 492.425  Hydrophilic surface: 95.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.