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PUBCHEM-ZINC02597016

 MMsINC code: MMs02905342
Type: Ionized
Formula: C11H17NO6-2
SMILES:   O(C(C)(C)C)C(=O)NC(CCCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C11H19NO6/c1-11(2,3)18-10(17)12-7(9(15)16)5-4-6-8(13)14/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/p-2/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.258 g/mol  logS: -1.6196  SlogP: -1.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109712  Sterimol/B1: 2.38335  Sterimol/B2: 4.8575  Sterimol/B3: 5.42201
  Sterimol/B4: 5.5837  Sterimol/L: 12.67 
 
 Surface and Volume Properties
  Accessible surface: 486.534  Positive charged surface: 284.388  Negative charged surface: 202.145  Volume: 238.375
  Hydrophobic surface: 224.944  Hydrophilic surface: 261.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02905341
PUBCHEM-ZINC02597016