MMsINC Database Search


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MMsINC code: MMs03071708

Type: Neutral
Formula: C₁₆H₈Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cc(Cl)cc2)c(c1)C(O)=O

InChI:

InChI=1/C16H8Cl3NO2/c17-8-2-4-14-11(5-8)12(16(21)22)7-15(20-14)10-3-1-9(18)6-13(10)19/h1-7H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7351 kcal/mol

Physical Properties
Molecular Weight: 352.604 g/mol	logS: -6.54087	SlogP: 5.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0410476	Sterimol/B1: 2.09982	Sterimol/B2: 4.60562	Sterimol/B3: 5.27974
Sterimol/B4: 5.35437	Sterimol/L: 16.6235

Surface and Volume Properties
Accessible surface: 528.431	Positive charged surface: 183.563	Negative charged surface: 335.883	Volume: 281.5
Hydrophobic surface: 426.543	Hydrophilic surface: 101.888

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

MMs03071709
PUBCHEM-ZINC03757150