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IFLAB-ZINC00125056

 MMsINC code: MMs01974463
Type: Neutral
Formula: C21H19NO4
SMILES:   o1c2c(cc1-c1c(onc1C)-c1cc(CC)c(OC)cc1O)cccc2
InChI:   InChI=1/C21H19NO4/c1-4-13-9-15(16(23)11-18(13)24-3)21-20(12(2)22-26-21)19-10-14-7-5-6-8-17(14)25-19/h5-11,23H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=97.7898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.386 g/mol  logS: -6.94443  SlogP: 5.33979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188746  Sterimol/B1: 2.11261  Sterimol/B2: 3.92833  Sterimol/B3: 7.0669
  Sterimol/B4: 7.88962  Sterimol/L: 13.8092 
 
 Surface and Volume Properties
  Accessible surface: 610.929  Positive charged surface: 389.203  Negative charged surface: 219.224  Volume: 334.125
  Hydrophobic surface: 507.543  Hydrophilic surface: 103.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.