MMsINC Database Search


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MMsINC code: MMs02814074

Type: Neutral
Formula: C₂₀H₂₃ClO₃

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)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7332 kcal/mol

Physical Properties
Molecular Weight: 346.854 g/mol	logS: -6.21611	SlogP: 5.28349	Reactive groups: 0

Topological Properties
Globularity: 0.0596703	Sterimol/B1: 2.49995	Sterimol/B2: 3.30872	Sterimol/B3: 4.40764
Sterimol/B4: 8.9793	Sterimol/L: 18.7295

Surface and Volume Properties
Accessible surface: 658.973	Positive charged surface: 370.728	Negative charged surface: 288.245	Volume: 341.25
Hydrophobic surface: 570.656	Hydrophilic surface: 88.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02814075
PUBCHEM-ZINC01542794