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CHEMBLOCK-ZINC03623695

 MMsINC code: MMs00538566
Type: Ionized
Formula: C23H28NO4-
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(=O)[O-]
InChI:   InChI=1/C23H29NO4/c1-5-14-28-19-12-8-16(9-13-19)20(15-21(25)26)24-22(27)17-6-10-18(11-7-17)23(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,24,27)(H,25,26)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.48 g/mol  logS: -6.03606  SlogP: 3.4795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672606  Sterimol/B1: 2.22192  Sterimol/B2: 3.1747  Sterimol/B3: 4.95419
  Sterimol/B4: 9.80284  Sterimol/L: 19.9265 
 
 Surface and Volume Properties
  Accessible surface: 710.915  Positive charged surface: 441.404  Negative charged surface: 269.511  Volume: 392.125
  Hydrophobic surface: 517.823  Hydrophilic surface: 193.092
 
 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:


MMs00538565
CHEMBLOCK-ZINC03623695