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ASINEX-ZINC02267946

 MMsINC code: MMs00266749
Type: Neutral
Formula: C15H20N2O6
SMILES:   O(C(=O)C(NC(=O)c1cc([O-])c[nH+]c1)CCC(OCC)=O)CC
InChI:   InChI=1/C15H20N2O6/c1-3-22-13(19)6-5-12(15(21)23-4-2)17-14(20)10-7-11(18)9-16-8-10/h7-9,12,18H,3-6H2,1-2H3,(H,17,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=44.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.333 g/mol  logS: -1.70143  SlogP: 0.6493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0749859  Sterimol/B1: 3.10124  Sterimol/B2: 3.19825  Sterimol/B3: 4.84372
  Sterimol/B4: 11.3018  Sterimol/L: 15.4396 
 
 Surface and Volume Properties
  Accessible surface: 617.297  Positive charged surface: 419.56  Negative charged surface: 197.737  Volume: 301.375
  Hydrophobic surface: 359.674  Hydrophilic surface: 257.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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: no related molecules available.