MMsINC Database Search


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MMsINC code: MMs00725752

Type: Neutral
Formula: C₁₄H₈Cl₃NO₃

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(Cl)ccc1C(O)=O

InChI:

InChI=1/C14H8Cl3NO3/c15-7-1-3-9(11(17)5-7)13(19)18-12-6-8(16)2-4-10(12)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)=71.6481 kcal/mol

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

Topological Properties
Globularity: 0.0278616	Sterimol/B1: 2.60466	Sterimol/B2: 3.47229	Sterimol/B3: 4.63419
Sterimol/B4: 6.21915	Sterimol/L: 15.3092

Surface and Volume Properties
Accessible surface: 516.305	Positive charged surface: 186.722	Negative charged surface: 329.582	Volume: 268.625
Hydrophobic surface: 409.432	Hydrophilic surface: 106.873

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

MMs00725753
CHEMBRIDGE-ZINC02845719