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ENAMINE-ZINC00955689

 MMsINC code: MMs01236823
Type: Ionized
Formula: C23H24NO4-
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(CC(C)C)C(=O)[O-])/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C23H25NO4/c1-14(2)11-20(23(25)26)24-19-13-22(16-6-8-17(27-4)9-7-16)28-21-10-5-15(3)12-18(19)21/h5-10,12-14,20H,11H2,1-4H3,(H,25,26)/p-1/b24-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.448 g/mol  logS: -6.98327  SlogP: 3.39082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736603  Sterimol/B1: 2.80072  Sterimol/B2: 3.77805  Sterimol/B3: 5.41142
  Sterimol/B4: 9.97539  Sterimol/L: 17.3733 
 
 Surface and Volume Properties
  Accessible surface: 682.757  Positive charged surface: 433.733  Negative charged surface: 249.024  Volume: 378.875
  Hydrophobic surface: 556.767  Hydrophilic surface: 125.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01236822
ENAMINE-ZINC00955689