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IBS-ZINC04137160

 MMsINC code: MMs01881367
Type: Neutral
Formula: C11H9ClO3
SMILES:   Clc1cc2c(occ2CC(O)=O)cc1C
InChI:   InChI=1/C11H9ClO3/c1-6-2-10-8(4-9(6)12)7(5-15-10)3-11(13)14/h2,4-5H,3H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.643 g/mol  logS: -3.75584  SlogP: 3.02169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06043  Sterimol/B1: 3.12887  Sterimol/B2: 3.13483  Sterimol/B3: 4.50294
  Sterimol/B4: 4.56061  Sterimol/L: 12.2826 
 
 Surface and Volume Properties
  Accessible surface: 408.368  Positive charged surface: 200.187  Negative charged surface: 204.864  Volume: 196
  Hydrophobic surface: 303.376  Hydrophilic surface: 104.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01881368
IBS-ZINC04137160