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PUBCHEM-ZINC01946556

 MMsINC code: MMs02833940
Type: Neutral
Formula: C23H27NO5
SMILES:   O(CCC)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(ccc1)C(OCCC)=O
InChI:   InChI=1/C23H27NO5/c1-4-13-28-20-11-9-17(15-21(20)27-3)10-12-22(25)24-19-8-6-7-18(16-19)23(26)29-14-5-2/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,24,25)/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -5.40114  SlogP: 4.7027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179747  Sterimol/B1: 2.44242  Sterimol/B2: 4.37294  Sterimol/B3: 4.61607
  Sterimol/B4: 7.84399  Sterimol/L: 25.0218 
 
 Surface and Volume Properties
  Accessible surface: 767.371  Positive charged surface: 521.175  Negative charged surface: 246.195  Volume: 397.375
  Hydrophobic surface: 622.377  Hydrophilic surface: 144.994
 
 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.