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ACROSORGANICS-ZINC02570087

 MMsINC code: MMs00014633
Type: Neutral
Formula: C13H19NO
SMILES:   OCC1CC(CCC1N)c1ccccc1
InChI:   InChI=1/C13H19NO/c14-13-7-6-11(8-12(13)9-15)10-4-2-1-3-5-10/h1-5,11-13,15H,6-9,14H2/t11-,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -1.92722  SlogP: 1.8899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13763  Sterimol/B1: 3.17775  Sterimol/B2: 3.38165  Sterimol/B3: 3.67691
  Sterimol/B4: 4.96706  Sterimol/L: 12.9504 
 
 Surface and Volume Properties
  Accessible surface: 428.456  Positive charged surface: 304.76  Negative charged surface: 123.696  Volume: 220
  Hydrophobic surface: 326.501  Hydrophilic surface: 101.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00014634
ACROSORGANICS-ZINC02570087