MMsINC Database Search


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MMsINC code: MMs02139172

Type: Neutral
Formula: C₁₃H₈Cl₃NO₂

SMILES:

Clc1cc(NC(=O)c2cc(Cl)ccc2O)cc(Cl)c1

InChI:

InChI=1/C13H8Cl3NO2/c14-7-1-2-12(18)11(6-7)13(19)17-10-4-8(15)3-9(16)5-10/h1-6,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7498 kcal/mol

Physical Properties
Molecular Weight: 316.571 g/mol	logS: -5.19579	SlogP: 4.6047	Reactive groups: 0

Topological Properties
Globularity: 0.0167981	Sterimol/B1: 2.81636	Sterimol/B2: 2.90486	Sterimol/B3: 4.63657
Sterimol/B4: 5.21432	Sterimol/L: 14.3009

Surface and Volume Properties
Accessible surface: 502.659	Positive charged surface: 173.732	Negative charged surface: 328.926	Volume: 250.75
Hydrophobic surface: 429.021	Hydrophilic surface: 73.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.