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PUBCHEM-ZINC04534985

 MMsINC code: MMs03131037
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1N(C)C(CCC1)C
InChI:   InChI=1/C8H15NO2/c1-6-4-3-5-7(8(10)11)9(6)2/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=39.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.56563  SlogP: 0.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269503  Sterimol/B1: 2.10522  Sterimol/B2: 3.06277  Sterimol/B3: 4.35342
  Sterimol/B4: 5.20509  Sterimol/L: 9.85592 
 
 Surface and Volume Properties
  Accessible surface: 341.51  Positive charged surface: 254.456  Negative charged surface: 87.0542  Volume: 162
  Hydrophobic surface: 237.172  Hydrophilic surface: 104.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.