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PUBCHEM-ZINC03750733

 MMsINC code: MMs03069962
Type: Neutral
Formula: C9H9ClO3
SMILES:   Clc1cc(OC)ccc1CC(O)=O
InChI:   InChI=1/C9H9ClO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.621 g/mol  logS: -2.20042  SlogP: 1.97567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697055  Sterimol/B1: 3.03846  Sterimol/B2: 3.24833  Sterimol/B3: 3.94371
  Sterimol/B4: 4.61441  Sterimol/L: 12.6258 
 
 Surface and Volume Properties
  Accessible surface: 382.845  Positive charged surface: 224.952  Negative charged surface: 157.893  Volume: 175.75
  Hydrophobic surface: 282.914  Hydrophilic surface: 99.931
 
 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


MMs03069963
PUBCHEM-ZINC03750733