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PUBCHEM-ZINC05791107

 MMsINC code: MMs03387213
Type: Neutral
Formula: C23H23NO4
SMILES:   o1cccc1\C=C/C(=O)NC(c1ccc(OCC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C23H23NO4/c1-3-27-21-12-8-18(9-13-21)23(17-6-10-19(26-2)11-7-17)24-22(25)15-14-20-5-4-16-28-20/h4-16,23H,3H2,1-2H3,(H,24,25)/b15-14-/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -5.75217  SlogP: 4.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114873  Sterimol/B1: 3.64763  Sterimol/B2: 4.58768  Sterimol/B3: 4.60924
  Sterimol/B4: 9.00869  Sterimol/L: 18.2498 
 
 Surface and Volume Properties
  Accessible surface: 688.312  Positive charged surface: 438.308  Negative charged surface: 250.004  Volume: 373.25
  Hydrophobic surface: 622.576  Hydrophilic surface: 65.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.