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CHEMBLOCK-ZINC04593496

 MMsINC code: MMs00559995
Type: Neutral
Formula: C23H29NO5
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(OCC)=O
InChI:   InChI=1/C23H29NO5/c1-4-28-23(27)21(15-17-5-9-19(25)10-6-17)24-22(26)18-7-11-20(12-8-18)29-14-13-16(2)3/h5-12,16,21,25H,4,13-15H2,1-3H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -5.34361  SlogP: 3.72127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590602  Sterimol/B1: 2.47359  Sterimol/B2: 2.6827  Sterimol/B3: 5.60962
  Sterimol/B4: 10.9799  Sterimol/L: 20.0122 
 
 Surface and Volume Properties
  Accessible surface: 745.365  Positive charged surface: 481.409  Negative charged surface: 263.956  Volume: 402
  Hydrophobic surface: 567.001  Hydrophilic surface: 178.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.