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MMsINC code: MMs02519626

Type: Neutral
Formula: C₁₆H₁₃Cl₃N₂O₂

SMILES:

Clc1cc2c(cc1Cl)C(=O)N(CCN)C2(O)c1ccc(Cl)cc1

InChI:

InChI=1/C16H13Cl3N2O2/c17-10-3-1-9(2-4-10)16(23)12-8-14(19)13(18)7-11(12)15(22)21(16)6-5-20/h1-4,7-8,23H,5-6,20H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1419 kcal/mol

Physical Properties
Molecular Weight: 371.651 g/mol	logS: -5.06297	SlogP: 3.5662	Reactive groups: 0

Topological Properties
Globularity: 0.244858	Sterimol/B1: 2.84238	Sterimol/B2: 5.11885	Sterimol/B3: 5.30507
Sterimol/B4: 7.26056	Sterimol/L: 13.8352

Surface and Volume Properties
Accessible surface: 552.312	Positive charged surface: 231.38	Negative charged surface: 320.932	Volume: 306.375
Hydrophobic surface: 427.235	Hydrophilic surface: 125.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02519627
NCID-ZINC06041423