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NANOSIN-ZINC04588318

 MMsINC code: MMs02207964
Type: Neutral
Formula: C22H20ClNO2
SMILES:   Cl\C(=C\c1ccccc1)\C=C/1\N=C(OC\1=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H20ClNO2/c1-22(2,3)17-11-9-16(10-12-17)20-24-19(21(25)26-20)14-18(23)13-15-7-5-4-6-8-15/h4-14H,1-3H3/b18-13-,19-14-

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Potential Energy
Epot(MMFF94)=127.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.86 g/mol  logS: -8.41324  SlogP: 5.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260026  Sterimol/B1: 2.39661  Sterimol/B2: 4.67488  Sterimol/B3: 4.83985
  Sterimol/B4: 7.2725  Sterimol/L: 18.3514 
 
 Surface and Volume Properties
  Accessible surface: 630.734  Positive charged surface: 343.001  Negative charged surface: 287.732  Volume: 353.375
  Hydrophobic surface: 500.962  Hydrophilic surface: 129.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.