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ASINEX-ZINC00519081

 MMsINC code: MMs00137793
Type: Neutral
Formula: C19H26NO4+
SMILES:   O1c2cc(ccc2OC1)C(OCC1C2[N+](CCC1)(CCCC2)C)=O
InChI:   InChI=1/C19H26NO4/c1-20-9-3-2-6-16(20)15(5-4-10-20)12-22-19(21)14-7-8-17-18(11-14)24-13-23-17/h7-8,11,15-16H,2-6,9-10,12-13H2,1H3/q+1/t15-,16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.42 g/mol  logS: -2.87208  SlogP: 2.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493014  Sterimol/B1: 2.06184  Sterimol/B2: 4.03851  Sterimol/B3: 4.84068
  Sterimol/B4: 5.55442  Sterimol/L: 18.1937 
 
 Surface and Volume Properties
  Accessible surface: 569.975  Positive charged surface: 427.724  Negative charged surface: 142.251  Volume: 322.375
  Hydrophobic surface: 452.618  Hydrophilic surface: 117.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.