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CHEMBLOCK-ZINC04593495

 MMsINC code: MMs00559994
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9212 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: 0.0663059  Sterimol/B1: 2.50693  Sterimol/B2: 3.54686  Sterimol/B3: 5.64704
  Sterimol/B4: 11.2724  Sterimol/L: 19.8565 
 
 Surface and Volume Properties
  Accessible surface: 742.262  Positive charged surface: 478.836  Negative charged surface: 263.426  Volume: 401.375
  Hydrophobic surface: 560.841  Hydrophilic surface: 181.421
 
 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.