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APOLLO-ZINC02581035

 MMsINC code: MMs00055438
Type: Neutral
Formula: C13H9ClO2
SMILES:   Clc1ccc(cc1)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H9ClO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.666 g/mol  logS: -4.51495  SlogP: 3.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.29609e-07  Sterimol/B1: 2.09808  Sterimol/B2: 2.10212  Sterimol/B3: 2.52142
  Sterimol/B4: 6.31417  Sterimol/L: 14.4532 
 
 Surface and Volume Properties
  Accessible surface: 427.84  Positive charged surface: 172.046  Negative charged surface: 244.723  Volume: 211.375
  Hydrophobic surface: 331.098  Hydrophilic surface: 96.742
 
 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


MMs00055439
APOLLO-ZINC02581035