MMsINC Database Search


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MMsINC code: MMs01084291

Type: Neutral
Formula: C₁₇H₁₀Cl₃NO₂

SMILES:

Clc1cc(NC(=O)c2cc(Cl)c3c(cccc3)c2O)ccc1Cl

InChI:

InChI=1/C17H10Cl3NO2/c18-13-6-5-9(7-15(13)20)21-17(23)12-8-14(19)10-3-1-2-4-11(10)16(12)22/h1-8,22H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2611 kcal/mol

Physical Properties
Molecular Weight: 366.631 g/mol	logS: -7.07367	SlogP: 5.7579	Reactive groups: 0

Topological Properties
Globularity: 0.0166912	Sterimol/B1: 2.73844	Sterimol/B2: 3.25479	Sterimol/B3: 4.86616
Sterimol/B4: 5.32013	Sterimol/L: 17.6623

Surface and Volume Properties
Accessible surface: 556.273	Positive charged surface: 206.672	Negative charged surface: 338.787	Volume: 297.375
Hydrophobic surface: 487.194	Hydrophilic surface: 69.079

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.