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NCID-ZINC01848247

 MMsINC code: MMs02371289
Type: Neutral
Formula: C13H14ClNO2
SMILES:   Clc1cc2c([nH]c(C)c2CCCC(O)=O)cc1
InChI:   InChI=1/C13H14ClNO2/c1-8-10(3-2-4-13(16)17)11-7-9(14)5-6-12(11)15-8/h5-7,15H,2-4H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.713 g/mol  logS: -2.83702  SlogP: 3.53699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079451  Sterimol/B1: 2.1563  Sterimol/B2: 3.08142  Sterimol/B3: 3.71136
  Sterimol/B4: 9.06262  Sterimol/L: 13.6836 
 
 Surface and Volume Properties
  Accessible surface: 469.767  Positive charged surface: 251.246  Negative charged surface: 213.525  Volume: 235.25
  Hydrophobic surface: 343.667  Hydrophilic surface: 126.1
 
 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


MMs02371290
NCID-ZINC01848247