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KEYORGANICS-ZINC03884421

 MMsINC code: MMs02114329
Type: Neutral
Formula: C14H10Cl2O3
SMILES:   Clc1cc(ccc1Cl)COc1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H10Cl2O3/c15-12-6-1-9(7-13(12)16)8-19-11-4-2-10(3-5-11)14(17)18/h1-7H,8H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.137 g/mol  logS: -4.64114  SlogP: 4.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065535  Sterimol/B1: 2.56139  Sterimol/B2: 3.6349  Sterimol/B3: 4.71918
  Sterimol/B4: 4.86917  Sterimol/L: 17.104 
 
 Surface and Volume Properties
  Accessible surface: 503.905  Positive charged surface: 214.283  Negative charged surface: 289.622  Volume: 251.125
  Hydrophobic surface: 399.978  Hydrophilic surface: 103.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02114330
KEYORGANICS-ZINC03884421