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PUBCHEM-ZINC02028899

 MMsINC code: MMs02858264
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C1CCC(=NC1)C
InChI:   InChI=1/C7H11NO2/c1-5-2-3-6(4-8-5)7(9)10/h6H,2-4H2,1H3,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=13.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.00887  SlogP: 0.9419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932064  Sterimol/B1: 2.85705  Sterimol/B2: 2.89199  Sterimol/B3: 3.08241
  Sterimol/B4: 4.15184  Sterimol/L: 10.7676 
 
 Surface and Volume Properties
  Accessible surface: 326.223  Positive charged surface: 234.341  Negative charged surface: 91.8822  Volume: 138.75
  Hydrophobic surface: 217.505  Hydrophilic surface: 108.718
 
 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


MMs02858265
PUBCHEM-ZINC02028899