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AURORAFEINCHEMIE-ZINC05163151

 MMsINC code: MMs00472534
Type: Neutral
Formula: C11H20N2O4
SMILES:   O1CCCC1CNC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C11H20N2O4/c1-7(2)9(10(14)15)13-11(16)12-6-8-4-3-5-17-8/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=19.1219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.291 g/mol  logS: -1.02594  SlogP: 0.5738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0960234  Sterimol/B1: 2.47177  Sterimol/B2: 2.85727  Sterimol/B3: 4.29043
  Sterimol/B4: 6.11149  Sterimol/L: 14.8804 
 
 Surface and Volume Properties
  Accessible surface: 478.485  Positive charged surface: 353.007  Negative charged surface: 125.478  Volume: 234.375
  Hydrophobic surface: 301.278  Hydrophilic surface: 177.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00472535
AURORAFEINCHEMIE-ZINC05163151