MMsINC Database Search


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MMsINC code: MMs03505258

Type: Ionized
Formula: C₁₆H₁₂ClO₄-

SMILES:

Clc1ccc(cc1)C(=O)c1ccc(OC(C(=O)[O-])C)cc1

InChI:

InChI=1/C16H13ClO4/c1-10(16(19)20)21-14-8-4-12(5-9-14)15(18)11-2-6-13(17)7-3-11/h2-10H,1H3,(H,19,20)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4149 kcal/mol

Physical Properties
Molecular Weight: 303.721 g/mol	logS: -4.82586	SlogP: 2.0882	Reactive groups: 0

Topological Properties
Globularity: 0.0619801	Sterimol/B1: 2.15585	Sterimol/B2: 3.46751	Sterimol/B3: 4.7733
Sterimol/B4: 5.19269	Sterimol/L: 16.6961

Surface and Volume Properties
Accessible surface: 528.698	Positive charged surface: 231.56	Negative charged surface: 297.138	Volume: 273.25
Hydrophobic surface: 383.758	Hydrophilic surface: 144.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03505257
PUBCHEM-ZINC06032512