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PUBCHEM-ZINC05930955

 MMsINC code: MMs03449531
Type: Neutral
Formula: C19H16ClNO2
SMILES:   Clc1ccc(-n2cc(-c3ccc(cc3)C)c(C(O)=O)c2C)cc1
InChI:   InChI=1/C19H16ClNO2/c1-12-3-5-14(6-4-12)17-11-21(13(2)18(17)19(22)23)16-9-7-15(20)8-10-16/h3-11H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.795 g/mol  logS: -5.46335  SlogP: 5.11274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615731  Sterimol/B1: 3.14316  Sterimol/B2: 3.18263  Sterimol/B3: 3.27177
  Sterimol/B4: 6.76881  Sterimol/L: 17.341 
 
 Surface and Volume Properties
  Accessible surface: 576.959  Positive charged surface: 274.094  Negative charged surface: 302.865  Volume: 311.375
  Hydrophobic surface: 479.424  Hydrophilic surface: 97.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03449532
PUBCHEM-ZINC05930955