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CHEMDIV-ZINC04870430

 MMsINC code: MMs00958871
Type: Ionized
Formula: C24H27N2O5+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(/O)\c2ccc(OC)cc2)\C(=O)C1=O)c1cccc
c1
InChI:   InChI=1/C24H26N2O5/c1-30-19-9-7-18(8-10-19)22(27)20-21(17-5-3-2-4-6-17)26(24(29)23(20)28)12-11-25-13-15-31-16-14-25/h2-10,21,27H,11-16H2,1H3/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -4.07796  SlogP: 1.1275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0993384  Sterimol/B1: 2.67686  Sterimol/B2: 3.74828  Sterimol/B3: 5.64583
  Sterimol/B4: 8.52096  Sterimol/L: 17.6215 
 
 Surface and Volume Properties
  Accessible surface: 670.897  Positive charged surface: 492.928  Negative charged surface: 177.969  Volume: 408.875
  Hydrophobic surface: 518.085  Hydrophilic surface: 152.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00958866
CHEMDIV-ZINC04870430