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CHEMBLOCK-ZINC04581140

 MMsINC code: MMs00559517
Type: Neutral
Formula: C23H29NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(O)=O
InChI:   InChI=1/C23H29NO4/c1-15(2)28-19-12-8-16(9-13-19)20(14-21(25)26)24-22(27)17-6-10-18(11-7-17)23(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,24,27)(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -5.90105  SlogP: 4.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455862  Sterimol/B1: 2.99085  Sterimol/B2: 3.162  Sterimol/B3: 3.96823
  Sterimol/B4: 9.60467  Sterimol/L: 18.5754 
 
 Surface and Volume Properties
  Accessible surface: 691.543  Positive charged surface: 433.937  Negative charged surface: 257.606  Volume: 390.25
  Hydrophobic surface: 481.925  Hydrophilic surface: 209.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00559518
CHEMBLOCK-ZINC04581140