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ASINEX-ZINC00386546

 MMsINC code: MMs00128087
Type: Neutral
Formula: C13H15NO5
SMILES:   O(C)c1cc(OC)ccc1N1CC(CC1=O)C(O)=O
InChI:   InChI=1/C13H15NO5/c1-18-9-3-4-10(11(6-9)19-2)14-7-8(13(16)17)5-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=68.0129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.265 g/mol  logS: -1.36482  SlogP: 1.1413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793284  Sterimol/B1: 2.42944  Sterimol/B2: 3.20928  Sterimol/B3: 4.50125
  Sterimol/B4: 7.10054  Sterimol/L: 15.4283 
 
 Surface and Volume Properties
  Accessible surface: 485.631  Positive charged surface: 353.672  Negative charged surface: 131.959  Volume: 240.375
  Hydrophobic surface: 344.82  Hydrophilic surface: 140.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00128088
ASINEX-ZINC00386546