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PUBCHEM-ZINC04705265

 MMsINC code: MMs03161396
Type: Neutral
Formula: C12H9ClO4
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)C(O)=O
InChI:   InChI=1/C12H9ClO4/c1-16-10-3-2-7(6-8(10)13)9-4-5-11(17-9)12(14)15/h2-6H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.653 g/mol  logS: -4.2857  SlogP: 3.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00503264  Sterimol/B1: 2.37428  Sterimol/B2: 2.37582  Sterimol/B3: 3.13453
  Sterimol/B4: 6.08475  Sterimol/L: 14.9207 
 
 Surface and Volume Properties
  Accessible surface: 457.685  Positive charged surface: 241.186  Negative charged surface: 216.499  Volume: 216.75
  Hydrophobic surface: 340.83  Hydrophilic surface: 116.855
 
 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


MMs03161397
PUBCHEM-ZINC04705265