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PUBCHEM-ZINC02569775

 MMsINC code: MMs02902528
Type: Ionized
Formula: C11H18NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC1CC1)C(=O)[O-]
InChI:   InChI=1/C11H19NO4/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=26.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.53523  SlogP: 0.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120315  Sterimol/B1: 2.16015  Sterimol/B2: 4.34102  Sterimol/B3: 4.89087
  Sterimol/B4: 5.38563  Sterimol/L: 12.5464 
 
 Surface and Volume Properties
  Accessible surface: 463.768  Positive charged surface: 296.419  Negative charged surface: 167.348  Volume: 226.75
  Hydrophobic surface: 264.023  Hydrophilic surface: 199.745
 
 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:


MMs02902527
PUBCHEM-ZINC02569775