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FDA-ZINC00000646

 MMsINC code: MMs01724806
Type: Neutral
Formula: C13H14ClNO2
SMILES:   Clc1cc(ccc1N1CC=CC1)C(C(O)=O)C
InChI:   InChI=1/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.713 g/mol  logS: -2.93388  SlogP: 2.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106025  Sterimol/B1: 2.45112  Sterimol/B2: 4.04087  Sterimol/B3: 4.5616
  Sterimol/B4: 5.06044  Sterimol/L: 13.7372 
 
 Surface and Volume Properties
  Accessible surface: 459.258  Positive charged surface: 268.198  Negative charged surface: 191.061  Volume: 235.25
  Hydrophobic surface: 293.299  Hydrophilic surface: 165.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01724807
FDA-ZINC00000646