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PUBCHEM-ZINC07009146

 MMsINC code: MMs03909602
Type: Ionized
Formula: C12H22NO5-
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(O)CC(=O)[O-]
InChI:   InChI=1/C12H23NO5/c1-7(2)10(8(14)6-9(15)16)13-11(17)18-12(3,4)5/h7-8,10,14H,6H2,1-5H3,(H,13,17)(H,15,16)/p-1/t8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.70502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.31 g/mol  logS: -1.48798  SlogP: 0.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114584  Sterimol/B1: 2.44257  Sterimol/B2: 3.42105  Sterimol/B3: 3.72287
  Sterimol/B4: 8.81573  Sterimol/L: 12.4141 
 
 Surface and Volume Properties
  Accessible surface: 498.666  Positive charged surface: 323.837  Negative charged surface: 174.83  Volume: 258.25
  Hydrophobic surface: 279.967  Hydrophilic surface: 218.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03909601
PUBCHEM-ZINC07009146