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CHEMBLOCK-ZINC01089982

 MMsINC code: MMs00516050
Type: Neutral
Formula: C20H22N2O4
SMILES:   OC1CC(N(C1)C(OCc1ccccc1)=O)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C20H22N2O4/c1-14-6-5-9-16(10-14)21-19(24)18-11-17(23)12-22(18)20(25)26-13-15-7-3-2-4-8-15/h2-10,17-18,23H,11-13H2,1H3,(H,21,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.12026  SlogP: 2.97192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079076  Sterimol/B1: 2.38081  Sterimol/B2: 2.54079  Sterimol/B3: 5.53419
  Sterimol/B4: 8.55517  Sterimol/L: 18.7223 
 
 Surface and Volume Properties
  Accessible surface: 659.316  Positive charged surface: 420.466  Negative charged surface: 238.849  Volume: 345.875
  Hydrophobic surface: 545.242  Hydrophilic surface: 114.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.