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APOLLO-ZINC00113353

 MMsINC code: MMs00042903
Type: Neutral
Formula: C12H9ClO3
SMILES:   Clc1ccc(cc1)-c1oc(C)c(c1)C(O)=O
InChI:   InChI=1/C12H9ClO3/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.654 g/mol  logS: -4.39579  SlogP: 3.60662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00636554  Sterimol/B1: 2.10146  Sterimol/B2: 2.3912  Sterimol/B3: 2.5124
  Sterimol/B4: 6.24845  Sterimol/L: 14.2857 
 
 Surface and Volume Properties
  Accessible surface: 435.453  Positive charged surface: 200.378  Negative charged surface: 235.075  Volume: 209.125
  Hydrophobic surface: 338.413  Hydrophilic surface: 97.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00042904
APOLLO-ZINC00113353