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ACROSORGANICS-ZINC02384759

 MMsINC code: MMs00013482
Type: Ionized
Formula: C23H24NO6-
SMILES:   O(C(C)(C)C)C(=O)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.446 g/mol  logS: -5.62065  SlogP: 2.3754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0274272  Sterimol/B1: 2.48626  Sterimol/B2: 4.22906  Sterimol/B3: 4.30842
  Sterimol/B4: 7.54835  Sterimol/L: 19.5863 
 
 Surface and Volume Properties
  Accessible surface: 702.92  Positive charged surface: 404.848  Negative charged surface: 288.113  Volume: 391.375
  Hydrophobic surface: 520.661  Hydrophilic surface: 182.259
 
 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:


MMs00013481
ACROSORGANICS-ZINC02384759