MMsINC Database Search


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MMsINC code: MMs00146816

Type: Neutral
Formula: C₁₇H₁₁Cl₃N₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(Cl)cc(Cl)c1

InChI:

InChI=1/C17H11Cl3N2O2/c1-9-15(16(22-24-9)13-4-2-3-5-14(13)20)17(23)21-12-7-10(18)6-11(19)8-12/h2-8H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3402 kcal/mol

Physical Properties
Molecular Weight: 381.646 g/mol	logS: -6.91266	SlogP: 5.86252	Reactive groups: 0

Topological Properties
Globularity: 0.149546	Sterimol/B1: 2.40288	Sterimol/B2: 3.94758	Sterimol/B3: 4.18001
Sterimol/B4: 9.73841	Sterimol/L: 13.5423

Surface and Volume Properties
Accessible surface: 587.32	Positive charged surface: 205.312	Negative charged surface: 382.008	Volume: 314.125
Hydrophobic surface: 538.391	Hydrophilic surface: 48.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.