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PUBCHEM-ZINC02526790

MMsINC code: MMs02893801

Type: Ionized
Formula: C11H18NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)=C)C(=O)[O-]
InChI:   InChI=1/C11H19NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=21.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.09985  SlogP: 0.5958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162104  Sterimol/B1: 2.49723  Sterimol/B2: 2.54433  Sterimol/B3: 4.67986
  Sterimol/B4: 7.03162  Sterimol/L: 11.7213 
 
 Surface and Volume Properties
  Accessible surface: 456.013  Positive charged surface: 280.699  Negative charged surface: 175.314  Volume: 228.75
  Hydrophobic surface: 262.876  Hydrophilic surface: 193.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02893800
PUBCHEM-ZINC02526790