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OAKWOOD-ZINC04242198

 MMsINC code: MMs02548473
Type: Neutral
Formula: C9H15NO4
SMILES:   O(C(C)(C)C)CC(N=C=O)C(OC)=O
InChI:   InChI=1/C9H15NO4/c1-9(2,3)14-5-7(10-6-11)8(12)13-4/h7H,5H2,1-4H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=48.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -1.02377  SlogP: 0.6789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120543  Sterimol/B1: 1.97917  Sterimol/B2: 3.23923  Sterimol/B3: 4.76099
  Sterimol/B4: 6.51696  Sterimol/L: 12.493 
 
 Surface and Volume Properties
  Accessible surface: 436.482  Positive charged surface: 300.009  Negative charged surface: 136.473  Volume: 197.25
  Hydrophobic surface: 253.651  Hydrophilic surface: 182.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.