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PUBCHEM-ZINC03742160

 MMsINC code: MMs03067151
Type: Neutral
Formula: C18H16ClNO2
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(ccc(C)c2C)c1CC(O)=O
InChI:   InChI=1/C18H16ClNO2/c1-10-3-8-14-15(9-16(21)22)18(20-17(14)11(10)2)12-4-6-13(19)7-5-12/h3-8,20H,9H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.784 g/mol  logS: -5.46951  SlogP: 4.73221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704549  Sterimol/B1: 3.28724  Sterimol/B2: 3.7128  Sterimol/B3: 4.02012
  Sterimol/B4: 5.91068  Sterimol/L: 15.8837 
 
 Surface and Volume Properties
  Accessible surface: 540.673  Positive charged surface: 273.717  Negative charged surface: 263.602  Volume: 293.375
  Hydrophobic surface: 441.281  Hydrophilic surface: 99.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03067152
PUBCHEM-ZINC03742160