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ASINEX-ZINC00120343

 MMsINC code: MMs00078211
Type: Neutral
Formula: C17H15NO5
SMILES:   OC1(c2c(N(C)C1=O)cccc2)CC(=O)c1cc(O)ccc1O
InChI:   InChI=1/C17H15NO5/c1-18-13-5-3-2-4-12(13)17(23,16(18)22)9-15(21)11-8-10(19)6-7-14(11)20/h2-8,19-20,23H,9H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=88.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.309 g/mol  logS: -2.65811  SlogP: 1.8463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107083  Sterimol/B1: 2.15075  Sterimol/B2: 2.24707  Sterimol/B3: 5.43876
  Sterimol/B4: 7.20328  Sterimol/L: 14.8177 
 
 Surface and Volume Properties
  Accessible surface: 528.879  Positive charged surface: 331.551  Negative charged surface: 197.329  Volume: 279.5
  Hydrophobic surface: 364.566  Hydrophilic surface: 164.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.