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CHEMBLOCK-ZINC04689751

 MMsINC code: MMs00569542
Type: Ionized
Formula: C26H26NO3-
SMILES:   O=C(NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H27NO3/c1-26(2,3)22-15-13-20(14-16-22)23(17-24(28)29)27-25(30)21-11-9-19(10-12-21)18-7-5-4-6-8-18/h4-16,23H,17H2,1-3H3,(H,27,30)(H,28,29)/p-1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.498 g/mol  logS: -7.88308  SlogP: 4.3577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609955  Sterimol/B1: 2.50119  Sterimol/B2: 3.92282  Sterimol/B3: 4.98052
  Sterimol/B4: 8.2254  Sterimol/L: 19.2622 
 
 Surface and Volume Properties
  Accessible surface: 719.931  Positive charged surface: 401.657  Negative charged surface: 312.889  Volume: 411.375
  Hydrophobic surface: 551.802  Hydrophilic surface: 168.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00569541
CHEMBLOCK-ZINC04689751