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ENAMINE-ZINC00955691

 MMsINC code: MMs01236825
Type: Ionized
Formula: C22H22NO4-
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(C(C)C)C(=O)[O-])/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C22H23NO4/c1-13(2)21(22(24)25)23-18-12-20(15-6-8-16(26-4)9-7-15)27-19-10-5-14(3)11-17(18)19/h5-13,21H,1-4H3,(H,24,25)/p-1/b23-18+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.421 g/mol  logS: -6.1546  SlogP: 3.00072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410399  Sterimol/B1: 3.07167  Sterimol/B2: 3.37445  Sterimol/B3: 3.78969
  Sterimol/B4: 10.1175  Sterimol/L: 16.7641 
 
 Surface and Volume Properties
  Accessible surface: 645.627  Positive charged surface: 406.292  Negative charged surface: 239.334  Volume: 359.25
  Hydrophobic surface: 534.547  Hydrophilic surface: 111.08
 
 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:


MMs01236824
ENAMINE-ZINC00955691