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FDA-ZINC02014875

 MMsINC code: MMs01725751
Type: Neutral
Formula: C11H11ClO3
SMILES:   Clc1cc(ccc1OCC=C)CC(O)=O
InChI:   InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.659 g/mol  logS: -2.69665  SlogP: 2.53187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548494  Sterimol/B1: 2.67375  Sterimol/B2: 2.73863  Sterimol/B3: 3.5339
  Sterimol/B4: 5.87476  Sterimol/L: 14.8274 
 
 Surface and Volume Properties
  Accessible surface: 445.493  Positive charged surface: 233.85  Negative charged surface: 211.643  Volume: 205.25
  Hydrophobic surface: 286.925  Hydrophilic surface: 158.568
 
 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


MMs01725752
FDA-ZINC02014875