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PUBCHEM-ZINC05840040

 MMsINC code: MMs03410245
Type: Ionized
Formula: C11H18NO4-
SMILES:   O(C(C)(C)C)C(=O)NC1(CC1(C)C)C(=O)[O-]
InChI:   InChI=1/C11H19NO4/c1-9(2,3)16-8(15)12-11(7(13)14)6-10(11,4)5/h6H2,1-5H3,(H,12,15)(H,13,14)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=34.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.03377  SlogP: 0.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143194  Sterimol/B1: 2.24978  Sterimol/B2: 3.55064  Sterimol/B3: 3.80051
  Sterimol/B4: 6.72423  Sterimol/L: 12.5279 
 
 Surface and Volume Properties
  Accessible surface: 451.621  Positive charged surface: 284.38  Negative charged surface: 167.242  Volume: 226.5
  Hydrophobic surface: 283.527  Hydrophilic surface: 168.094
 
 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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Parent related molecule:


MMs03410244
PUBCHEM-ZINC05840040