MMsINC Database Search


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MMsINC code: MMs00567639

Type: Ionized
Formula: C₁₆H₁₁Cl₃NO₃-

SMILES:

Clc1cccc(Cl)c1C(=O)NC(CC(=O)[O-])c1ccc(Cl)cc1

InChI:

InChI=1/C16H12Cl3NO3/c17-10-6-4-9(5-7-10)13(8-14(21)22)20-16(23)15-11(18)2-1-3-12(15)19/h1-7,13H,8H2,(H,20,23)(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8924 kcal/mol

Physical Properties
Molecular Weight: 371.627 g/mol	logS: -5.63999	SlogP: 3.3534	Reactive groups: 0

Topological Properties
Globularity: 0.150363	Sterimol/B1: 3.2706	Sterimol/B2: 4.1327	Sterimol/B3: 4.62619
Sterimol/B4: 7.3094	Sterimol/L: 14.7506

Surface and Volume Properties
Accessible surface: 549.188	Positive charged surface: 194.836	Negative charged surface: 354.352	Volume: 302.625
Hydrophobic surface: 444.822	Hydrophilic surface: 104.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00567638
CHEMBLOCK-ZINC04653310