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ASINEX-ZINC00188429

 MMsINC code: MMs00088174
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)=130.166 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: 0.0858213  Sterimol/B1: 2.2696  Sterimol/B2: 2.87223  Sterimol/B3: 4.40766
  Sterimol/B4: 9.03416  Sterimol/L: 13.5762 
 
 Surface and Volume Properties
  Accessible surface: 524.057  Positive charged surface: 343.634  Negative charged surface: 180.423  Volume: 275.75
  Hydrophobic surface: 342.322  Hydrophilic surface: 181.735
 
 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.