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MMsINC code: MMs02298928

Type: Ionized
Formula: C₁₆H₁₄Cl₃N₂O₂+

SMILES:

Clc1cc2c(cc1Cl)C(=O)N(CC[NH3+])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/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3441 kcal/mol

Physical Properties
Molecular Weight: 372.659 g/mol	logS: -5.03858	SlogP: 2.8494	Reactive groups: 0

Topological Properties
Globularity: 0.220047	Sterimol/B1: 2.56589	Sterimol/B2: 5.19124	Sterimol/B3: 5.38579
Sterimol/B4: 7.76926	Sterimol/L: 13.7363

Surface and Volume Properties
Accessible surface: 566.67	Positive charged surface: 266.216	Negative charged surface: 300.454	Volume: 311
Hydrophobic surface: 428.459	Hydrophilic surface: 138.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02298927
NCID-ZINC01662077