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PUBCHEM-ZINC02584126

 MMsINC code: MMs02904504
Type: Neutral
Formula: C10H11ClO3
SMILES:   Clc1cc(C(O)=O)c(OC(C)C)cc1
InChI:   InChI=1/C10H11ClO3/c1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h3-6H,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.648 g/mol  logS: -2.79337  SlogP: 2.8254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874405  Sterimol/B1: 2.21856  Sterimol/B2: 3.99284  Sterimol/B3: 4.26149
  Sterimol/B4: 5.70138  Sterimol/L: 11.7558 
 
 Surface and Volume Properties
  Accessible surface: 404.276  Positive charged surface: 215.52  Negative charged surface: 188.755  Volume: 192.375
  Hydrophobic surface: 272.203  Hydrophilic surface: 132.073
 
 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


MMs02904505
PUBCHEM-ZINC02584126