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CHEMBLOCK-ZINC04204041

 MMsINC code: MMs00546712
Type: Neutral
Formula: C11H20N2O4
SMILES:   O(C(C)(C)C)C(=O)N1CC(N)CC1C(OC)=O
InChI:   InChI=1/C11H20N2O4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6,12H2,1-4H3/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=47.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.291 g/mol  logS: -1.16571  SlogP: 0.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122053  Sterimol/B1: 2.91323  Sterimol/B2: 3.81472  Sterimol/B3: 3.98344
  Sterimol/B4: 6.86628  Sterimol/L: 12.1207 
 
 Surface and Volume Properties
  Accessible surface: 483.076  Positive charged surface: 377.59  Negative charged surface: 105.486  Volume: 240.625
  Hydrophobic surface: 332.333  Hydrophilic surface: 150.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00546713
CHEMBLOCK-ZINC04204041