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MMsINC code: MMs01528765

Type: Neutral
Formula: C₁₂H₁₁ClO₃

SMILES:

ClCC1=CC(Oc2c1cc(CC)c(O)c2)=O

InChI:

InChI=1/C12H11ClO3/c1-2-7-3-9-8(6-13)4-12(15)16-11(9)5-10(7)14/h3-5,14H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8015 kcal/mol

Physical Properties
Molecular Weight: 238.67 g/mol	logS: -3.85961	SlogP: 2.49577	Reactive groups: 1

Topological Properties
Globularity: 0.0518841	Sterimol/B1: 2.20268	Sterimol/B2: 3.54335	Sterimol/B3: 3.64995
Sterimol/B4: 5.63508	Sterimol/L: 11.9493

Surface and Volume Properties
Accessible surface: 423.089	Positive charged surface: 215.59	Negative charged surface: 207.5	Volume: 211
Hydrophobic surface: 225.453	Hydrophilic surface: 197.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.