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NCID-ZINC01593373

 MMsINC code: MMs02247737
Type: Neutral
Formula: C13H17NO6
SMILES:   O(C(=O)c1c(C)c(n(C)c1C(O)=O)C(OCC)=O)CC
InChI:   InChI=1/C13H17NO6/c1-5-19-12(17)8-7(3)9(13(18)20-6-2)14(4)10(8)11(15)16/h5-6H2,1-4H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=34.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.28 g/mol  logS: -1.5757  SlogP: 1.74432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495354  Sterimol/B1: 2.10489  Sterimol/B2: 3.8234  Sterimol/B3: 4.92152
  Sterimol/B4: 6.45239  Sterimol/L: 16.4271 
 
 Surface and Volume Properties
  Accessible surface: 526.082  Positive charged surface: 362.741  Negative charged surface: 163.341  Volume: 260.25
  Hydrophobic surface: 328.806  Hydrophilic surface: 197.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02247738
NCID-ZINC01593373