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CHEMBLOCK-ZINC03624672

 MMsINC code: MMs00538728
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(NC(=O)C(CC)c1ccccc1)CC(O)=O
InChI:   InChI=1/C22H27NO4/c1-4-19(16-8-6-5-7-9-16)22(26)23-20(14-21(24)25)17-10-12-18(13-11-17)27-15(2)3/h5-13,15,19-20H,4,14H2,1-3H3,(H,23,26)(H,24,25)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.65993  SlogP: 4.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990353  Sterimol/B1: 2.45992  Sterimol/B2: 6.14711  Sterimol/B3: 6.51882
  Sterimol/B4: 7.03428  Sterimol/L: 16.0041 
 
 Surface and Volume Properties
  Accessible surface: 670.799  Positive charged surface: 425.377  Negative charged surface: 245.422  Volume: 373.125
  Hydrophobic surface: 494.364  Hydrophilic surface: 176.435
 
 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


MMs00538729
CHEMBLOCK-ZINC03624672