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ASINEX-ZINC02578344

 MMsINC code: MMs00275331
Type: Neutral
Formula: C10H13NO4
SMILES:   o1c(ccc1C)C(=O)NCCCC(O)=O
InChI:   InChI=1/C10H13NO4/c1-7-4-5-8(15-7)10(14)11-6-2-3-9(12)13/h4-5H,2-3,6H2,1H3,(H,11,14)(H,12,13)

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Potential Energy
Epot(MMFF94)=5.98328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -1.6755  SlogP: 1.18262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156837  Sterimol/B1: 2.26662  Sterimol/B2: 2.37631  Sterimol/B3: 2.51211
  Sterimol/B4: 6.099  Sterimol/L: 15.3046 
 
 Surface and Volume Properties
  Accessible surface: 449.242  Positive charged surface: 281.185  Negative charged surface: 168.057  Volume: 199.625
  Hydrophobic surface: 290.423  Hydrophilic surface: 158.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00275332
ASINEX-ZINC02578344