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CHEMBRIDGE-ZINC02822386

 MMsINC code: MMs00719254
Type: Ionized
Formula: C17H28NO4+
SMILES:   O1C(C[NH+](CC1C)CCCOc1c(OC)cccc1OC)C
InChI:   InChI=1/C17H27NO4/c1-13-11-18(12-14(2)22-13)9-6-10-21-17-15(19-3)7-5-8-16(17)20-4/h5,7-8,13-14H,6,9-12H2,1-4H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.414 g/mol  logS: -2.55719  SlogP: 1.1648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524063  Sterimol/B1: 3.2162  Sterimol/B2: 3.67228  Sterimol/B3: 3.9098
  Sterimol/B4: 7.9841  Sterimol/L: 16.2998 
 
 Surface and Volume Properties
  Accessible surface: 612.738  Positive charged surface: 506.236  Negative charged surface: 106.502  Volume: 324.625
  Hydrophobic surface: 534.74  Hydrophilic surface: 77.998
 
 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:


MMs00719253
CHEMBRIDGE-ZINC02822386