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CHEMBLOCK-ZINC03626526

 MMsINC code: MMs00538873
Type: Ionized
Formula: C23H28NO4-
SMILES:   O(CC(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1cc(ccc1C)C
InChI:   InChI=1/C23H29NO4/c1-15-6-7-16(2)20(12-15)28-14-21(25)24-19(13-22(26)27)17-8-10-18(11-9-17)23(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,24,25)(H,26,27)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.48 g/mol  logS: -6.16791  SlogP: 3.07274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743727  Sterimol/B1: 2.52931  Sterimol/B2: 5.60222  Sterimol/B3: 6.10316
  Sterimol/B4: 7.01151  Sterimol/L: 18.4058 
 
 Surface and Volume Properties
  Accessible surface: 700.784  Positive charged surface: 437.738  Negative charged surface: 263.046  Volume: 392.875
  Hydrophobic surface: 537.383  Hydrophilic surface: 163.401
 
 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:


MMs00538872
CHEMBLOCK-ZINC03626526