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PUBCHEM-ZINC06031614

 MMsINC code: MMs03504199
Type: Neutral
Formula: C11H9ClO5
SMILES:   Clc1cc(C(O)=O)c(O)c2c1CC(OC2=O)C
InChI:   InChI=1/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.641 g/mol  logS: -2.61943  SlogP: 1.84517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269116  Sterimol/B1: 2.64047  Sterimol/B2: 2.82304  Sterimol/B3: 4.64917
  Sterimol/B4: 5.3978  Sterimol/L: 13.1344 
 
 Surface and Volume Properties
  Accessible surface: 414.077  Positive charged surface: 223.116  Negative charged surface: 190.961  Volume: 207.875
  Hydrophobic surface: 212.908  Hydrophilic surface: 201.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03504200
PUBCHEM-ZINC06031614