MMsINC Database Search


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MMsINC code: MMs02619525

Type: Neutral
Formula: C₁₄H₇Cl₄NO₃

SMILES:

Clc1c(cccc1Cl)C(=O)Nc1c(cc(Cl)cc1Cl)C(O)=O

InChI:

InChI=1/C14H7Cl4NO3/c15-6-4-8(14(21)22)12(10(17)5-6)19-13(20)7-2-1-3-9(16)11(7)18/h1-5H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7433 kcal/mol

Physical Properties
Molecular Weight: 379.026 g/mol	logS: -6.26143	SlogP: 5.2507	Reactive groups: 0

Topological Properties
Globularity: 0.0716305	Sterimol/B1: 2.29167	Sterimol/B2: 4.19949	Sterimol/B3: 5.06098
Sterimol/B4: 5.73247	Sterimol/L: 15.6495

Surface and Volume Properties
Accessible surface: 526.294	Positive charged surface: 173.206	Negative charged surface: 353.088	Volume: 284.375
Hydrophobic surface: 425.107	Hydrophilic surface: 101.187

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02619526
PHARMEK-ZINC01262727