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PUBCHEM-ZINC06008967

 MMsINC code: MMs03487382
Type: Neutral
Formula: C11H13ClO3
SMILES:   Clc1ccc(cc1OC(C(O)=O)(C)C)C
InChI:   InChI=1/C11H13ClO3/c1-7-4-5-8(12)9(6-7)15-11(2,3)10(13)14/h4-6H,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.675 g/mol  logS: -3.29373  SlogP: 2.89042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144541  Sterimol/B1: 2.16995  Sterimol/B2: 3.45193  Sterimol/B3: 3.83229
  Sterimol/B4: 7.70094  Sterimol/L: 11.0843 
 
 Surface and Volume Properties
  Accessible surface: 425.235  Positive charged surface: 223.468  Negative charged surface: 201.767  Volume: 207
  Hydrophobic surface: 317.635  Hydrophilic surface: 107.6
 
 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


MMs03487383
PUBCHEM-ZINC06008967