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NCID-ZINC01708347

 MMsINC code: MMs02336191
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C(N)(CC)C1CCCC1
InChI:   InChI=1/C9H17NO2/c1-2-9(10,8(11)12)7-5-3-4-6-7/h7H,2-6,10H2,1H3,(H,11,12)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=47.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.46587  SlogP: 1.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278899  Sterimol/B1: 2.39359  Sterimol/B2: 2.46729  Sterimol/B3: 4.55708
  Sterimol/B4: 5.58542  Sterimol/L: 9.29009 
 
 Surface and Volume Properties
  Accessible surface: 356.679  Positive charged surface: 254.932  Negative charged surface: 101.748  Volume: 176.25
  Hydrophobic surface: 227.738  Hydrophilic surface: 128.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.