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BACHEM-ZINC02506594

 MMsINC code: MMs00483199
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(C)(C)C)C(=O)CCC(N)C(OCC=C)=O
InChI:   InChI=1/C12H21NO4/c1-5-8-16-11(15)9(13)6-7-10(14)17-12(2,3)4/h5,9H,1,6-8,13H2,2-4H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=53.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.65979  SlogP: 1.1648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525066  Sterimol/B1: 2.00216  Sterimol/B2: 4.06978  Sterimol/B3: 4.74394
  Sterimol/B4: 5.02241  Sterimol/L: 16.5933 
 
 Surface and Volume Properties
  Accessible surface: 521.076  Positive charged surface: 347.662  Negative charged surface: 173.414  Volume: 246.75
  Hydrophobic surface: 298.567  Hydrophilic surface: 222.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.