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ENAMINE-ZINC04218625

 MMsINC code: MMs01535615
Type: Neutral
Formula: C10H9ClO3
SMILES:   Clc1cc2CC(COc2cc1)C(O)=O
InChI:   InChI=1/C10H9ClO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-2,4,7H,3,5H2,(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.632 g/mol  logS: -2.10574  SlogP: 1.97567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041661  Sterimol/B1: 2.89524  Sterimol/B2: 2.96563  Sterimol/B3: 3.40031
  Sterimol/B4: 4.48022  Sterimol/L: 12.8353 
 
 Surface and Volume Properties
  Accessible surface: 383.25  Positive charged surface: 203.387  Negative charged surface: 179.864  Volume: 181.25
  Hydrophobic surface: 282.364  Hydrophilic surface: 100.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01535616
ENAMINE-ZINC04218625