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MMsINC code: MMs02718449

Type: Neutral
Formula: C₂₁H₁₅ClO₄

SMILES:

Clc1cc(ccc1)C(OC(=O)c1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C21H15ClO4/c22-16-10-6-9-15(13-16)19(14-7-2-1-3-8-14)26-21(25)18-12-5-4-11-17(18)20(23)24/h1-13,19H,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7223 kcal/mol

Physical Properties
Molecular Weight: 366.8 g/mol	logS: -6.0061	SlogP: 5.0801	Reactive groups: 0

Topological Properties
Globularity: 0.135872	Sterimol/B1: 2.45136	Sterimol/B2: 3.64275	Sterimol/B3: 4.70545
Sterimol/B4: 9.22484	Sterimol/L: 14.1189

Surface and Volume Properties
Accessible surface: 603.664	Positive charged surface: 299.742	Negative charged surface: 303.922	Volume: 334.5
Hydrophobic surface: 509.852	Hydrophilic surface: 93.812

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

MMs02718450
PUBCHEM-ZINC00641569