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ASINEX-ZINC04355608

 MMsINC code: MMs00326994
Type: Neutral
Formula: C16H15NO5
SMILES:   OC12C(C(OCC=C)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C16H15NO5/c1-3-8-22-14(19)12-9(2)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h3-7,17,20-21H,1,8H2,2H3/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=135.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.298 g/mol  logS: -2.87157  SlogP: 0.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06183  Sterimol/B1: 2.17273  Sterimol/B2: 3.39808  Sterimol/B3: 3.63654
  Sterimol/B4: 8.70068  Sterimol/L: 14.819 
 
 Surface and Volume Properties
  Accessible surface: 523.845  Positive charged surface: 314.355  Negative charged surface: 209.49  Volume: 272.625
  Hydrophobic surface: 316.216  Hydrophilic surface: 207.629
 
 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.