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CHEMBLOCK-ZINC00107866

 MMsINC code: MMs00498755
Type: Neutral
Formula: C10H8Cl2O2
SMILES:   ClC1(Cl)CC1c1ccc(cc1)C(O)=O
InChI:   InChI=1/C10H8Cl2O2/c11-10(12)5-8(10)6-1-3-7(4-2-6)9(13)14/h1-4,8H,5H2,(H,13,14)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.078 g/mol  logS: -3.201  SlogP: 3.4659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577907  Sterimol/B1: 2.70016  Sterimol/B2: 2.7769  Sterimol/B3: 3.9556
  Sterimol/B4: 4.8603  Sterimol/L: 13.1696 
 
 Surface and Volume Properties
  Accessible surface: 398.5  Positive charged surface: 154.454  Negative charged surface: 244.046  Volume: 192.625
  Hydrophobic surface: 165.463  Hydrophilic surface: 233.037
 
 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


MMs00498756
CHEMBLOCK-ZINC00107866