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PUBCHEM-ZINC00001223

 MMsINC code: MMs02625348
Type: Neutral
Formula: C18H15ClN2O
SMILES:   Clc1cc(ccc1)COc1ccccc1C(n1ccnc1)=C
InChI:   InChI=1/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2

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Potential Energy
Epot(MMFF94)=94.0081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.784 g/mol  logS: -4.76536  SlogP: 4.71819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150864  Sterimol/B1: 2.097  Sterimol/B2: 5.23881  Sterimol/B3: 6.51271
  Sterimol/B4: 6.51595  Sterimol/L: 13.3315 
 
 Surface and Volume Properties
  Accessible surface: 558.691  Positive charged surface: 309.545  Negative charged surface: 249.146  Volume: 301.375
  Hydrophobic surface: 495.845  Hydrophilic surface: 62.846
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.