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CHEMBLOCK-ZINC03624672

 MMsINC code: MMs00538729
Type: Ionized
Formula: C22H26NO4-
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)/p-1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.453 g/mol  logS: -4.92038  SlogP: 3.0604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133028  Sterimol/B1: 2.4347  Sterimol/B2: 5.19426  Sterimol/B3: 6.46527
  Sterimol/B4: 8.10275  Sterimol/L: 16.1716 
 
 Surface and Volume Properties
  Accessible surface: 665.754  Positive charged surface: 417.895  Negative charged surface: 247.859  Volume: 377
  Hydrophobic surface: 496.325  Hydrophilic surface: 169.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00538728
CHEMBLOCK-ZINC03624672