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AURORAFEINCHEMIE-ZINC04072411

 MMsINC code: MMs00465933
Type: Neutral
Formula: C8H13NO3
SMILES:   O1C(N(CC1=O)C=O)C(C)(C)C
InChI:   InChI=1/C8H13NO3/c1-8(2,3)7-9(5-10)4-6(11)12-7/h5,7H,4H2,1-3H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=30.0603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.92366  SlogP: 0.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292867  Sterimol/B1: 2.1018  Sterimol/B2: 3.98676  Sterimol/B3: 4.71986
  Sterimol/B4: 4.84117  Sterimol/L: 9.21121 
 
 Surface and Volume Properties
  Accessible surface: 340.826  Positive charged surface: 213.213  Negative charged surface: 127.613  Volume: 163.875
  Hydrophobic surface: 168.135  Hydrophilic surface: 172.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.