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PUBCHEM-ZINC02526068

 MMsINC code: MMs02893651
Type: Neutral
Formula: C18H14ClNO2
SMILES:   Clc1c2nc(cc(c2ccc1)C(O)=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C18H14ClNO2/c1-10-6-7-12(8-11(10)2)16-9-14(18(21)22)13-4-3-5-15(19)17(13)20-16/h3-9H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.768 g/mol  logS: -6.02013  SlogP: 4.87024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00690408  Sterimol/B1: 2.20434  Sterimol/B2: 2.51321  Sterimol/B3: 5.21821
  Sterimol/B4: 6.48388  Sterimol/L: 14.9105 
 
 Surface and Volume Properties
  Accessible surface: 524.312  Positive charged surface: 254.693  Negative charged surface: 259.577  Volume: 287.125
  Hydrophobic surface: 418.978  Hydrophilic surface: 105.334
 
 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


MMs02893652
PUBCHEM-ZINC02526068