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ASINEX-ZINC04298478

 MMsINC code: MMs00323322
Type: Neutral
Formula: C11H15NO4
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NCCO
InChI:   InChI=1/C11H15NO4/c13-4-3-12-10(14)8-6-1-2-7(5-6)9(8)11(15)16/h1-2,6-9,13H,3-5H2,(H,12,14)(H,15,16)/t6-,7+,8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=63.7181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: 0.09895  SlogP: -0.3822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171917  Sterimol/B1: 2.56884  Sterimol/B2: 3.47652  Sterimol/B3: 4.57359
  Sterimol/B4: 4.8703  Sterimol/L: 12.0901 
 
 Surface and Volume Properties
  Accessible surface: 413.539  Positive charged surface: 314.522  Negative charged surface: 99.0165  Volume: 207.125
  Hydrophobic surface: 250.241  Hydrophilic surface: 163.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00323323
ASINEX-ZINC04298478