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CHEMDIV-ZINC03902921

 MMsINC code: MMs00918548
Type: Ionized
Formula: C21H24NO4-
SMILES:   O(CC)c1ccc(NC(=O)CC(Cc2cc(cc(c2)C)C)C(=O)[O-])cc1
InChI:   InChI=1/C21H25NO4/c1-4-26-19-7-5-18(6-8-19)22-20(23)13-17(21(24)25)12-16-10-14(2)9-15(3)11-16/h5-11,17H,4,12-13H2,1-3H3,(H,22,23)(H,24,25)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.426 g/mol  logS: -4.63646  SlogP: 2.63951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693704  Sterimol/B1: 3.97868  Sterimol/B2: 4.31325  Sterimol/B3: 4.31863
  Sterimol/B4: 6.85748  Sterimol/L: 20.0837 
 
 Surface and Volume Properties
  Accessible surface: 662.703  Positive charged surface: 406.798  Negative charged surface: 255.905  Volume: 354.5
  Hydrophobic surface: 534.761  Hydrophilic surface: 127.942
 
 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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MMs00918547
CHEMDIV-ZINC03902921