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CHEMBRIDGE-ZINC05013809

MMsINC code: MMs00826568

Type: Ionized
Formula: C14H22NO2+
SMILES:   O(CC[NH+](CC)CC)c1ccccc1C(=O)C
InChI:   InChI=1/C14H21NO2/c1-4-15(5-2)10-11-17-14-9-7-6-8-13(14)12(3)16/h6-9H,4-5,10-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.8505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -2.27545  SlogP: 1.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134625  Sterimol/B1: 2.52071  Sterimol/B2: 3.23149  Sterimol/B3: 4.40047
  Sterimol/B4: 6.21935  Sterimol/L: 12.7789 
 
 Surface and Volume Properties
  Accessible surface: 468.215  Positive charged surface: 342.519  Negative charged surface: 125.696  Volume: 256.75
  Hydrophobic surface: 401.948  Hydrophilic surface: 66.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00826567
CHEMBRIDGE-ZINC05013809