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PUBCHEM-ZINC03757168

 MMsINC code: MMs03071720
Type: Neutral
Formula: C18H14ClNO2
SMILES:   Clc1cc(ccc1)-c1nc2c(cc(cc2)CC)c(c1)C(O)=O
InChI:   InChI=1/C18H14ClNO2/c1-2-11-6-7-16-14(8-11)15(18(21)22)10-17(20-16)12-4-3-5-13(19)9-12/h3-10H,2H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.768 g/mol  logS: -6.06143  SlogP: 4.81577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184543  Sterimol/B1: 2.03644  Sterimol/B2: 3.44757  Sterimol/B3: 4.15398
  Sterimol/B4: 6.51403  Sterimol/L: 16.4237 
 
 Surface and Volume Properties
  Accessible surface: 542.023  Positive charged surface: 265.144  Negative charged surface: 266.521  Volume: 289.375
  Hydrophobic surface: 410.061  Hydrophilic surface: 131.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03071721
PUBCHEM-ZINC03757168