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CHEMBRIDGE-ZINC04841379

 MMsINC code: MMs00798562
Type: Ionized
Formula: C17H28NO3+
SMILES:   O1CC[NH+](CC1)CCCOc1cc(OC(CC)C)ccc1
InChI:   InChI=1/C17H27NO3/c1-3-15(2)21-17-7-4-6-16(14-17)20-11-5-8-18-9-12-19-13-10-18/h4,6-7,14-15H,3,5,8-13H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.70858  SlogP: 1.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325797  Sterimol/B1: 2.42607  Sterimol/B2: 2.4597  Sterimol/B3: 4.73192
  Sterimol/B4: 7.27145  Sterimol/L: 18.9522 
 
 Surface and Volume Properties
  Accessible surface: 610.029  Positive charged surface: 484.422  Negative charged surface: 125.607  Volume: 319
  Hydrophobic surface: 524.915  Hydrophilic surface: 85.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00798561
CHEMBRIDGE-ZINC04841379