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ALFAAESAR-ZINC00256143

 MMsINC code: MMs00020725
Type: Neutral
Formula: C10H11ClO3
SMILES:   Clc1cc(C)c(OC(C(O)=O)C)cc1
InChI:   InChI=1/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.648 g/mol  logS: -2.65307  SlogP: 2.50032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896123  Sterimol/B1: 1.98367  Sterimol/B2: 2.88423  Sterimol/B3: 3.1598
  Sterimol/B4: 6.77501  Sterimol/L: 12.8412 
 
 Surface and Volume Properties
  Accessible surface: 405.242  Positive charged surface: 206.551  Negative charged surface: 198.691  Volume: 191.875
  Hydrophobic surface: 293.141  Hydrophilic surface: 112.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00020726
ALFAAESAR-ZINC00256143