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ASINEX-ZINC00003767

 MMsINC code: MMs00059278
Type: Neutral
Formula: C19H17NO5
SMILES:   o1nc(c(-c2ccc(OC)cc2)c1CC(O)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=95.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.347 g/mol  logS: -5.13734  SlogP: 3.65287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131814  Sterimol/B1: 2.53368  Sterimol/B2: 2.87494  Sterimol/B3: 4.22754
  Sterimol/B4: 10.3944  Sterimol/L: 15.5281 
 
 Surface and Volume Properties
  Accessible surface: 583.365  Positive charged surface: 385.442  Negative charged surface: 197.923  Volume: 313.75
  Hydrophobic surface: 446.994  Hydrophilic surface: 136.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00059279
ASINEX-ZINC00003767