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CHEMBRIDGE-ZINC03683898

 MMsINC code: MMs00754487
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C[NH+]1CCCCC1)c1ccc(cc1)CCC
InChI:   InChI=1/C17H27NO2/c1-2-6-15-7-9-17(10-8-15)20-14-16(19)13-18-11-4-3-5-12-18/h7-10,16,19H,2-6,11-14H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -3.36473  SlogP: 1.44757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303433  Sterimol/B1: 2.92869  Sterimol/B2: 3.36258  Sterimol/B3: 3.90853
  Sterimol/B4: 4.11965  Sterimol/L: 19.6559 
 
 Surface and Volume Properties
  Accessible surface: 585.204  Positive charged surface: 458.047  Negative charged surface: 127.157  Volume: 305.125
  Hydrophobic surface: 513.796  Hydrophilic surface: 71.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00754486
CHEMBRIDGE-ZINC03683898