MMsINC Database Search


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MMsINC code: MMs01739363

Type: Ionized
Formula: C₈H₇Cl₃NO-

SMILES:

ClC(Cl)(Cl)C([O-])Cc1cccnc1

InChI:

InChI=1/C8H7Cl3NO/c9-8(10,11)7(13)4-6-2-1-3-12-5-6/h1-3,5,7H,4H2/q-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9899 kcal/mol

Physical Properties
Molecular Weight: 239.509 g/mol	logS: -2.43851	SlogP: 3.21327	Reactive groups: 0

Topological Properties
Globularity: 0.0939864	Sterimol/B1: 2.98546	Sterimol/B2: 3.36077	Sterimol/B3: 3.56729
Sterimol/B4: 4.69821	Sterimol/L: 12.1452

Surface and Volume Properties
Accessible surface: 396.146	Positive charged surface: 146.556	Negative charged surface: 249.59	Volume: 192
Hydrophobic surface: 187.771	Hydrophilic surface: 208.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01739362
IBS-ZINC00494684