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PUBCHEM-ZINC06403520

 MMsINC code: MMs03708116
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-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=43.2311 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: 0.160625  Sterimol/B1: 3.00678  Sterimol/B2: 3.59868  Sterimol/B3: 5.40759
  Sterimol/B4: 5.42543  Sterimol/L: 15.2992 
 
 Surface and Volume Properties
  Accessible surface: 510.575  Positive charged surface: 379.299  Negative charged surface: 131.275  Volume: 264.625
  Hydrophobic surface: 335.407  Hydrophilic surface: 175.168
 
 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


MMs03708117
PUBCHEM-ZINC06403520