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PUBCHEM-ZINC00180054

 MMsINC code: MMs02636868
Type: Neutral
Formula: C8H13NO3
SMILES:   O1C(=O)C(NC(=O)C)CC1(C)C
InChI:   InChI=1/C8H13NO3/c1-5(10)9-6-4-8(2,3)12-7(6)11/h6H,4H2,1-3H3,(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=36.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -1.18367  SlogP: 0.2166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105932  Sterimol/B1: 3.20222  Sterimol/B2: 3.29994  Sterimol/B3: 3.40922
  Sterimol/B4: 4.29462  Sterimol/L: 11.4381 
 
 Surface and Volume Properties
  Accessible surface: 370.355  Positive charged surface: 230.183  Negative charged surface: 140.172  Volume: 164.5
  Hydrophobic surface: 228.348  Hydrophilic surface: 142.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.