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ASINEX-ZINC00076174

 MMsINC code: MMs00070138
Type: Neutral
Formula: C15H15NO5
SMILES:   OC12C(C(OCC)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C15H15NO5/c1-3-21-13(18)11-8(2)16-15(20)10-7-5-4-6-9(10)12(17)14(11,15)19/h4-7,16,19-20H,3H2,1-2H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=132.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.287 g/mol  logS: -2.70255  SlogP: 0.5109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698805  Sterimol/B1: 2.31132  Sterimol/B2: 3.38713  Sterimol/B3: 3.70241
  Sterimol/B4: 8.24881  Sterimol/L: 14.0453 
 
 Surface and Volume Properties
  Accessible surface: 496.247  Positive charged surface: 318.333  Negative charged surface: 177.913  Volume: 258.875
  Hydrophobic surface: 331.807  Hydrophilic surface: 164.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.