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BACHEM-ZINC02555082

 MMsINC code: MMs00483651
Type: Ionized
Formula: C24H26NO6-
SMILES:   O(C(C)(C)C)C(=O)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CCC(=O)[O-]
InChI:   InChI=1/C24H27NO6/c1-24(2,3)31-22(28)20(12-13-21(26)27)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,27)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.473 g/mol  logS: -5.82242  SlogP: 2.7655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366496  Sterimol/B1: 2.39531  Sterimol/B2: 4.89168  Sterimol/B3: 4.99325
  Sterimol/B4: 8.64249  Sterimol/L: 17.8227 
 
 Surface and Volume Properties
  Accessible surface: 738.993  Positive charged surface: 417.072  Negative charged surface: 310.546  Volume: 410.75
  Hydrophobic surface: 528.938  Hydrophilic surface: 210.055
 
 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:


MMs00483650
BACHEM-ZINC02555082