MMsINC Database Search


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MMsINC code: MMs02862492

Type: Neutral
Formula: C₁₃H₆Cl₅NO₃

SMILES:

Clc1c(C(=O)Nc2cc(Cl)cc(Cl)c2O)c(O)c(Cl)cc1Cl

InChI:

InChI=1/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7775 kcal/mol

Physical Properties
Molecular Weight: 401.46 g/mol	logS: -6.30242	SlogP: 5.6171	Reactive groups: 0

Topological Properties
Globularity: 0.0764138	Sterimol/B1: 3.23042	Sterimol/B2: 3.53751	Sterimol/B3: 3.79836
Sterimol/B4: 5.84588	Sterimol/L: 14.3226

Surface and Volume Properties
Accessible surface: 545.062	Positive charged surface: 148.746	Negative charged surface: 396.316	Volume: 287.25
Hydrophobic surface: 442.626	Hydrophilic surface: 102.436

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: no related molecules available.