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CHEMSTAR-ZINC03158681

 MMsINC code: MMs01084813
Type: Neutral
Formula: C11H18N2O4
SMILES:   O=C1N(CCC1)CN(C(CC)C(O)=O)C(=O)C
InChI:   InChI=1/C11H18N2O4/c1-3-9(11(16)17)13(8(2)14)7-12-6-4-5-10(12)15/h9H,3-7H2,1-2H3,(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=43.5357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.275 g/mol  logS: -0.19391  SlogP: 0.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230619  Sterimol/B1: 2.20096  Sterimol/B2: 2.53219  Sterimol/B3: 5.05396
  Sterimol/B4: 5.99484  Sterimol/L: 11.9089 
 
 Surface and Volume Properties
  Accessible surface: 417.774  Positive charged surface: 284.631  Negative charged surface: 133.143  Volume: 225.5
  Hydrophobic surface: 267.23  Hydrophilic surface: 150.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01084814
CHEMSTAR-ZINC03158681