MMsINC Database Search


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MMsINC code: MMs02332612

Type: Neutral
Formula: C₁₆H₇Cl₄NO₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cc(Cl)cc2Cl)c(c1)C(O)=O

InChI:

InChI=1/C16H7Cl4NO2/c17-8-4-9-10(16(22)23)6-14(21-15(9)13(20)5-8)7-1-2-11(18)12(19)3-7/h1-6H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9378 kcal/mol

Physical Properties
Molecular Weight: 387.049 g/mol	logS: -7.27516	SlogP: 6.2136	Reactive groups: 0

Topological Properties
Globularity: 0.000100028	Sterimol/B1: 2.10088	Sterimol/B2: 2.11282	Sterimol/B3: 4.42222
Sterimol/B4: 7.4249	Sterimol/L: 16.6338

Surface and Volume Properties
Accessible surface: 546.3	Positive charged surface: 156.536	Negative charged surface: 378.692	Volume: 299.75
Hydrophobic surface: 439.611	Hydrophilic surface: 106.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02332613
NCID-ZINC01703585