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PUBCHEM-ZINC03033578

 MMsINC code: MMs02983518
Type: Neutral
Formula: C21H17NO3
SMILES:   Oc1ccc(cc1\N=C\c1ccc(cc1)C(OC)=O)-c1ccccc1
InChI:   InChI=1/C21H17NO3/c1-25-21(24)17-9-7-15(8-10-17)14-22-19-13-18(11-12-20(19)23)16-5-3-2-4-6-16/h2-14,23H,1H3/b22-14+

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Potential Energy
Epot(MMFF94)=106.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -5.75578  SlogP: 4.5964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158294  Sterimol/B1: 2.07978  Sterimol/B2: 3.71312  Sterimol/B3: 4.95207
  Sterimol/B4: 5.93167  Sterimol/L: 19.7575 
 
 Surface and Volume Properties
  Accessible surface: 614.432  Positive charged surface: 360.951  Negative charged surface: 242.365  Volume: 327.375
  Hydrophobic surface: 510.969  Hydrophilic surface: 103.463
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.