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MMsINC code: MMs02814075

Type: Ionized
Formula: C₂₀H₂₂ClO₃-

SMILES:

Clc1ccc(cc1)CCCCCC(Oc1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C20H23ClO3/c1-15-7-13-18(14-8-15)24-19(20(22)23)6-4-2-3-5-16-9-11-17(21)12-10-16/h7-14,19H,2-6H2,1H3,(H,22,23)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7805 kcal/mol

Physical Properties
Molecular Weight: 345.846 g/mol	logS: -6.47656	SlogP: 3.94879	Reactive groups: 0

Topological Properties
Globularity: 0.056039	Sterimol/B1: 2.67189	Sterimol/B2: 3.42122	Sterimol/B3: 4.02047
Sterimol/B4: 8.5214	Sterimol/L: 18.9621

Surface and Volume Properties
Accessible surface: 659.716	Positive charged surface: 350.696	Negative charged surface: 309.02	Volume: 341.75
Hydrophobic surface: 579.39	Hydrophilic surface: 80.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02814074
PUBCHEM-ZINC01542794