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PUBCHEM-ZINC05959833

 MMsINC code: MMs03461642
Type: Neutral
Formula: C23H29NO5
SMILES:   O(CC)c1cc(ccc1OCC)\C=C/C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H29NO5/c1-5-28-20-11-8-17(16-22(20)29-6-2)9-12-23(25)24-14-13-18-7-10-19(26-3)21(15-18)27-4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,24,25)/b12-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -4.72214  SlogP: 3.87327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11664  Sterimol/B1: 2.29881  Sterimol/B2: 4.19192  Sterimol/B3: 5.26202
  Sterimol/B4: 10.373  Sterimol/L: 19.4042 
 
 Surface and Volume Properties
  Accessible surface: 761.54  Positive charged surface: 580.037  Negative charged surface: 181.503  Volume: 400.25
  Hydrophobic surface: 654.208  Hydrophilic surface: 107.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.