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ASINEX-ZINC04917906

 MMsINC code: MMs00404515
Type: Neutral
Formula: C14H21NO
SMILES:   O1CCc2c(cccc2)C1CNCCCC
InChI:   InChI=1/C14H21NO/c1-2-3-9-15-11-14-13-7-5-4-6-12(13)8-10-16-14/h4-7,14-15H,2-3,8-11H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.49609  SlogP: 2.78557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349252  Sterimol/B1: 2.91877  Sterimol/B2: 3.19403  Sterimol/B3: 4.79742
  Sterimol/B4: 5.10179  Sterimol/L: 15.7493 
 
 Surface and Volume Properties
  Accessible surface: 484.448  Positive charged surface: 367.727  Negative charged surface: 116.722  Volume: 241.125
  Hydrophobic surface: 440.44  Hydrophilic surface: 44.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00404516
ASINEX-ZINC04917906