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NCID-ZINC01701144

 MMsINC code: MMs02330720
Type: Neutral
Formula: C8H13NO3
SMILES:   O1C(C)(C)C(C)C(C(=O)N)C1=O
InChI:   InChI=1/C8H13NO3/c1-4-5(6(9)10)7(11)12-8(4,2)3/h4-5H,1-3H3,(H2,9,10)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=26.1315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -1.24055  SlogP: 0.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305499  Sterimol/B1: 2.14529  Sterimol/B2: 2.82582  Sterimol/B3: 4.85167
  Sterimol/B4: 5.43316  Sterimol/L: 9.77157 
 
 Surface and Volume Properties
  Accessible surface: 347.289  Positive charged surface: 212.892  Negative charged surface: 134.397  Volume: 159.875
  Hydrophobic surface: 143.095  Hydrophilic surface: 204.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.