MMsINC Database Search


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MMsINC code: MMs00088829

Type: Neutral
Formula: C₁₄H₈Cl₃NO₃

SMILES:

Clc1cc(C(=O)Nc2ccc(Cl)cc2)c(cc1Cl)C(O)=O

InChI:

InChI=1/C14H8Cl3NO3/c15-7-1-3-8(4-2-7)18-13(19)9-5-11(16)12(17)6-10(9)14(20)21/h1-6H,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7954 kcal/mol

Physical Properties
Molecular Weight: 344.581 g/mol	logS: -5.52714	SlogP: 4.5973	Reactive groups: 0

Topological Properties
Globularity: 0.0830835	Sterimol/B1: 2.44112	Sterimol/B2: 4.89604	Sterimol/B3: 4.9011
Sterimol/B4: 5.92158	Sterimol/L: 16.6111

Surface and Volume Properties
Accessible surface: 522.616	Positive charged surface: 191.61	Negative charged surface: 331.006	Volume: 270.25
Hydrophobic surface: 412.188	Hydrophilic surface: 110.428

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

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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Ions/Tautomers related molecules

MMs00088830
ASINEX-ZINC00191314