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CHEMBRIDGE-ZINC04867469

 MMsINC code: MMs00805841
Type: Ionized
Formula: C28H34NO3+
SMILES:   O(C)c1ccccc1C(O)(C(C[NH+]1CCCC1)c1ccccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C28H33NO3/c1-3-32-24-17-15-23(16-18-24)28(30,25-13-7-8-14-27(25)31-2)26(21-29-19-9-10-20-29)22-11-5-4-6-12-22/h4-8,11-18,26,30H,3,9-10,19-21H2,1-2H3/p+1/t26-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.584 g/mol  logS: -5.48158  SlogP: 4.1038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200032  Sterimol/B1: 4.2271  Sterimol/B2: 5.02202  Sterimol/B3: 6.23417
  Sterimol/B4: 8.56578  Sterimol/L: 17.2811 
 
 Surface and Volume Properties
  Accessible surface: 727.206  Positive charged surface: 540.925  Negative charged surface: 186.281  Volume: 458.375
  Hydrophobic surface: 664.86  Hydrophilic surface: 62.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00805840
CHEMBRIDGE-ZINC04867469