MMsINC Database Search


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MMsINC code: MMs03245195

Type: Ionized
Formula: C₁₆H₁₀Cl₃O₃-

SMILES:

Clc1cc(Cl)ccc1C(CC(=O)c1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C16H11Cl3O3/c17-10-3-1-9(2-4-10)15(20)8-13(16(21)22)12-6-5-11(18)7-14(12)19/h1-7,13H,8H2,(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5334 kcal/mol

Physical Properties
Molecular Weight: 356.612 g/mol	logS: -5.7348	SlogP: 3.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0894819	Sterimol/B1: 3.29534	Sterimol/B2: 3.94603	Sterimol/B3: 4.27096
Sterimol/B4: 5.29213	Sterimol/L: 16.9709

Surface and Volume Properties
Accessible surface: 551.79	Positive charged surface: 170.4	Negative charged surface: 381.39	Volume: 293.5
Hydrophobic surface: 455.696	Hydrophilic surface: 96.094

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

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Parent related molecule:

MMs03245194
PUBCHEM-ZINC05344399