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PUBCHEM-ZINC00517951

 MMsINC code: MMs02699176
Type: Neutral
Formula: C20H18N2O3
SMILES:   o1c2c(cc1-c1c[nH]nc1-c1cc(CC)c(OC)cc1O)cccc2
InChI:   InChI=1/C20H18N2O3/c1-3-12-8-14(16(23)10-18(12)24-2)20-15(11-21-22-20)19-9-13-6-4-5-7-17(13)25-19/h4-11,23H,3H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=87.2105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -6.42073  SlogP: 4.76647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196442  Sterimol/B1: 2.10731  Sterimol/B2: 2.85261  Sterimol/B3: 6.86364
  Sterimol/B4: 8.89203  Sterimol/L: 14.0805 
 
 Surface and Volume Properties
  Accessible surface: 583.922  Positive charged surface: 387.167  Negative charged surface: 193.873  Volume: 323.375
  Hydrophobic surface: 430.275  Hydrophilic surface: 153.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.