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CHEMBLOCK-ZINC03624683

 MMsINC code: MMs00538738
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(NC(=O)CC(C)c1ccccc1)CC(O)=O
InChI:   InChI=1/C22H27NO4/c1-15(2)27-19-11-9-18(10-12-19)20(14-22(25)26)23-21(24)13-16(3)17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.34008  SlogP: 4.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048461  Sterimol/B1: 3.50985  Sterimol/B2: 4.29755  Sterimol/B3: 4.87173
  Sterimol/B4: 6.52636  Sterimol/L: 19.7058 
 
 Surface and Volume Properties
  Accessible surface: 675.904  Positive charged surface: 426.565  Negative charged surface: 249.34  Volume: 374.375
  Hydrophobic surface: 501.573  Hydrophilic surface: 174.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00538739
CHEMBLOCK-ZINC03624683