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NCID-ZINC04962022

 MMsINC code: MMs02418677
Type: Neutral
Formula: C12H21NO5
SMILES:   OC1C(C(OC)=O)C(N(C)C(C)C1C(OC)=O)C
InChI:   InChI=1/C12H21NO5/c1-6-8(11(15)17-4)10(14)9(12(16)18-5)7(2)13(6)3/h6-10,14H,1-5H3/t6-,7+,8+,9-,10-

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Potential Energy
Epot(MMFF94)=45.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.302 g/mol  logS: -0.41845  SlogP: -0.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110239  Sterimol/B1: 2.20706  Sterimol/B2: 3.70667  Sterimol/B3: 4.1388
  Sterimol/B4: 5.685  Sterimol/L: 14.1974 
 
 Surface and Volume Properties
  Accessible surface: 465.094  Positive charged surface: 365.581  Negative charged surface: 99.5131  Volume: 244.875
  Hydrophobic surface: 342.245  Hydrophilic surface: 122.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02418678
NCID-ZINC04962022