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NCID-ZINC01613490

 MMsINC code: MMs02263622
Type: Neutral
Formula: C11H15NO4
SMILES:   o1nc(C)c(C(=O)CCCCC(O)=O)c1C
InChI:   InChI=1/C11H15NO4/c1-7-11(8(2)16-12-7)9(13)5-3-4-6-10(14)15/h3-6H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=33.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -1.12614  SlogP: 2.11914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263658  Sterimol/B1: 2.04044  Sterimol/B2: 2.51206  Sterimol/B3: 2.51267
  Sterimol/B4: 6.90703  Sterimol/L: 14.9497 
 
 Surface and Volume Properties
  Accessible surface: 453.682  Positive charged surface: 272.672  Negative charged surface: 181.009  Volume: 215.5
  Hydrophobic surface: 300.78  Hydrophilic surface: 152.902
 
 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


MMs02263623
NCID-ZINC01613490