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TYGER-ZINC04203923

 MMsINC code: MMs03950609
Type: Neutral
Formula: C10H17NO2
SMILES:   OC(=O)C1NCCC2C1CCCC2
InChI:   InChI=1/C10H17NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h7-9,11H,1-6H2,(H,12,13)/t7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -1.75286  SlogP: 1.2393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180515  Sterimol/B1: 2.71786  Sterimol/B2: 3.05918  Sterimol/B3: 4.71223
  Sterimol/B4: 4.77576  Sterimol/L: 9.97939 
 
 Surface and Volume Properties
  Accessible surface: 365.783  Positive charged surface: 284.583  Negative charged surface: 81.2002  Volume: 183
  Hydrophobic surface: 260.776  Hydrophilic surface: 105.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.