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CHEMBLOCK-ZINC04581051

 MMsINC code: MMs00559436
Type: Ionized
Formula: C22H26NO4-
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(=O)[O-]
InChI:   InChI=1/C22H27NO4/c1-5-27-18-12-8-15(9-13-18)19(14-20(24)25)23-21(26)16-6-10-17(11-7-16)22(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,23,26)(H,24,25)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.453 g/mol  logS: -5.83429  SlogP: 3.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739174  Sterimol/B1: 2.38194  Sterimol/B2: 3.67563  Sterimol/B3: 4.48051
  Sterimol/B4: 9.73322  Sterimol/L: 18.7054 
 
 Surface and Volume Properties
  Accessible surface: 675.81  Positive charged surface: 415.098  Negative charged surface: 260.713  Volume: 375.625
  Hydrophobic surface: 487.222  Hydrophilic surface: 188.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00559435
CHEMBLOCK-ZINC04581051