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ASINEX-ZINC02336003

 MMsINC code: MMs00269369
Type: Neutral
Formula: C14H15NO4
SMILES:   OC=1c2c(N(CCCC)C(=O)C=1C(O)=O)cccc2
InChI:   InChI=1/C14H15NO4/c1-2-3-8-15-10-7-5-4-6-9(10)12(16)11(13(15)17)14(18)19/h4-7,16H,2-3,8H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=38.1444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -2.83291  SlogP: 2.187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701265  Sterimol/B1: 2.13412  Sterimol/B2: 4.1419  Sterimol/B3: 5.49579
  Sterimol/B4: 6.33889  Sterimol/L: 12.9833 
 
 Surface and Volume Properties
  Accessible surface: 466.563  Positive charged surface: 305.122  Negative charged surface: 161.442  Volume: 241.375
  Hydrophobic surface: 302.616  Hydrophilic surface: 163.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00269370
ASINEX-ZINC02336003