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PUBCHEM-ZINC06403535

 MMsINC code: MMs03708131
Type: Neutral
Formula: C13H23NO5
SMILES:   OC1C(C(OCC)=O)C(NC(C)C1C(OCC)=O)C
InChI:   InChI=1/C13H23NO5/c1-5-18-12(16)9-7(3)14-8(4)10(11(9)15)13(17)19-6-2/h7-11,14-15H,5-6H2,1-4H3/t7-,8-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=45.5228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.329 g/mol  logS: -0.94192  SlogP: 0.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113425  Sterimol/B1: 2.45915  Sterimol/B2: 3.01158  Sterimol/B3: 4.20902
  Sterimol/B4: 5.98127  Sterimol/L: 15.26 
 
 Surface and Volume Properties
  Accessible surface: 506.447  Positive charged surface: 380.389  Negative charged surface: 126.058  Volume: 262.75
  Hydrophobic surface: 336.706  Hydrophilic surface: 169.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs03708132
PUBCHEM-ZINC06403535