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ASINEX-ZINC02066220

 MMsINC code: MMs00262708
Type: Neutral
Formula: C17H19NO5
SMILES:   OC12C(C(OCCCC)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C17H19NO5/c1-3-4-9-23-15(20)13-10(2)18-17(22)12-8-6-5-7-11(12)14(19)16(13,17)21/h5-8,18,21-22H,3-4,9H2,1-2H3/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=131.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -3.41954  SlogP: 1.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463943  Sterimol/B1: 3.41428  Sterimol/B2: 3.71362  Sterimol/B3: 3.94686
  Sterimol/B4: 7.82021  Sterimol/L: 16.3015 
 
 Surface and Volume Properties
  Accessible surface: 559.481  Positive charged surface: 369.43  Negative charged surface: 190.052  Volume: 293.125
  Hydrophobic surface: 393.158  Hydrophilic surface: 166.323
 
 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.