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CHEMBRIDGE-ZINC04948927

 MMsINC code: MMs00812960
Type: Ionized
Formula: C21H30NO4+
SMILES:   O(CC)c1cc(ccc1OC)C[NH+](CCc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C21H29NO4/c1-6-26-21-14-17(8-10-19(21)24-4)15-22(2)12-11-16-7-9-18(23-3)20(13-16)25-5/h7-10,13-14H,6,11-12,15H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.474 g/mol  logS: -3.59004  SlogP: 2.63487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331045  Sterimol/B1: 2.43108  Sterimol/B2: 2.73706  Sterimol/B3: 3.98436
  Sterimol/B4: 8.68553  Sterimol/L: 20.2411 
 
 Surface and Volume Properties
  Accessible surface: 717.152  Positive charged surface: 596.116  Negative charged surface: 121.036  Volume: 379.625
  Hydrophobic surface: 639.008  Hydrophilic surface: 78.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00812959
CHEMBRIDGE-ZINC04948927