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ASINEX-ZINC00188425

 MMsINC code: MMs00088172
Type: Neutral
Formula: C16H17NO5
SMILES:   OC12C(C(OCC)=O)=C(NC1(O)c1c(cccc1)C2=O)CC
InChI:   InChI=1/C16H17NO5/c1-3-11-12(14(19)22-4-2)15(20)13(18)9-7-5-6-8-10(9)16(15,21)17-11/h5-8,17,20-21H,3-4H2,1-2H3/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=77.9446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -2.90432  SlogP: 0.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129789  Sterimol/B1: 2.27579  Sterimol/B2: 3.01872  Sterimol/B3: 4.39326
  Sterimol/B4: 8.68038  Sterimol/L: 14.1366 
 
 Surface and Volume Properties
  Accessible surface: 514.259  Positive charged surface: 322.404  Negative charged surface: 191.855  Volume: 278.25
  Hydrophobic surface: 338.17  Hydrophilic surface: 176.089
 
 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.