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ASINEX-ZINC04512970

 MMsINC code: MMs00347164
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)CN1CCCCC1CC
InChI:   InChI=1/C9H17NO2/c1-2-8-5-3-4-6-10(8)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.7674  SlogP: 1.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224223  Sterimol/B1: 2.19933  Sterimol/B2: 2.47038  Sterimol/B3: 4.11139
  Sterimol/B4: 6.77918  Sterimol/L: 10.8288 
 
 Surface and Volume Properties
  Accessible surface: 368.464  Positive charged surface: 273.41  Negative charged surface: 95.0542  Volume: 179.5
  Hydrophobic surface: 259.298  Hydrophilic surface: 109.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.