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AURORAFEINCHEMIE-ZINC03851272

 MMsINC code: MMs00457361
Type: Neutral
Formula: C9H17NO2
SMILES:   OC1CCCCC1(NC(=O)C)C
InChI:   InChI=1/C9H17NO2/c1-7(11)10-9(2)6-4-3-5-8(9)12/h8,12H,3-6H2,1-2H3,(H,10,11)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=32.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.85106  SlogP: 0.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.406513  Sterimol/B1: 2.78783  Sterimol/B2: 3.02805  Sterimol/B3: 4.31526
  Sterimol/B4: 4.97296  Sterimol/L: 10.1597 
 
 Surface and Volume Properties
  Accessible surface: 364.12  Positive charged surface: 263.296  Negative charged surface: 100.824  Volume: 177.375
  Hydrophobic surface: 276.173  Hydrophilic surface: 87.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.