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PUBCHEM-ZINC02569501

 MMsINC code: MMs02902500
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-/m1/s1

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Potential Energy
Epot(MMFF94)=26.2932 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: 0.109731  Sterimol/B1: 3.4928  Sterimol/B2: 3.59489  Sterimol/B3: 3.74965
  Sterimol/B4: 7.409  Sterimol/L: 12.6729 
 
 Surface and Volume Properties
  Accessible surface: 490.572  Positive charged surface: 288.063  Negative charged surface: 202.509  Volume: 238.625
  Hydrophobic surface: 227.712  Hydrophilic surface: 262.86
 
 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:


MMs02902499
PUBCHEM-ZINC02569501