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NCID-ZINC04773029

 MMsINC code: MMs02403201
Type: Ionized
Formula: C24H30NO4+
SMILES:   O(C)c1ccc(cc1)C(=O)CC1[NH+](C)C(CCC1)CC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C24H29NO4/c1-25-19(15-23(26)17-7-11-21(28-2)12-8-17)5-4-6-20(25)16-24(27)18-9-13-22(29-3)14-10-18/h7-14,19-20H,4-6,15-16H2,1-3H3/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.507 g/mol  logS: -4.28129  SlogP: 2.9854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573184  Sterimol/B1: 1.98694  Sterimol/B2: 3.50605  Sterimol/B3: 6.80988
  Sterimol/B4: 7.24547  Sterimol/L: 21.9661 
 
 Surface and Volume Properties
  Accessible surface: 715.099  Positive charged surface: 518.234  Negative charged surface: 196.865  Volume: 408.125
  Hydrophobic surface: 619.845  Hydrophilic surface: 95.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02403200
NCID-ZINC04773029