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NCID-ZINC02045176

 MMsINC code: MMs02379650
Type: Neutral
Formula: C9H17NO2
SMILES:   O(CC)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C9H17NO2/c1-3-12-9(11)10-6-4-5-8(2)7-10/h8H,3-7H2,1-2H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.29902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.01707  SlogP: 1.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702025  Sterimol/B1: 2.73551  Sterimol/B2: 3.3489  Sterimol/B3: 3.98592
  Sterimol/B4: 4.12308  Sterimol/L: 12.9398 
 
 Surface and Volume Properties
  Accessible surface: 395.606  Positive charged surface: 314.987  Negative charged surface: 80.6193  Volume: 183.25
  Hydrophobic surface: 316.943  Hydrophilic surface: 78.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.