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ENAMINE-ZINC04846106

 MMsINC code: MMs01557055
Type: Neutral
Formula: C23H27NO5
SMILES:   O(CC)c1cc(ccc1OCC)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C23H27NO5/c1-3-27-20-13-12-17(14-21(20)28-4-2)23(26)29-15-22(25)24-19-11-7-9-16-8-5-6-10-18(16)19/h5-6,8,10,12-14,19H,3-4,7,9,11,15H2,1-2H3,(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -5.36312  SlogP: 3.93007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051698  Sterimol/B1: 2.54187  Sterimol/B2: 3.33764  Sterimol/B3: 5.61245
  Sterimol/B4: 9.12371  Sterimol/L: 19.4062 
 
 Surface and Volume Properties
  Accessible surface: 729.894  Positive charged surface: 500.396  Negative charged surface: 229.499  Volume: 389.375
  Hydrophobic surface: 597.344  Hydrophilic surface: 132.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.