MMsINC Database Search


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MMsINC code: MMs02260770

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO

SMILES:

Clc1ccccc1C(CC(=O)N)c1ccc(Cl)cc1

InChI:

InChI=1/C15H13Cl2NO/c16-11-7-5-10(6-8-11)13(9-15(18)19)12-3-1-2-4-14(12)17/h1-8,13H,9H2,(H2,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2911 kcal/mol

Physical Properties
Molecular Weight: 294.181 g/mol	logS: -4.69143	SlogP: 4.0007	Reactive groups: 0

Topological Properties
Globularity: 0.306046	Sterimol/B1: 2.51461	Sterimol/B2: 5.36096	Sterimol/B3: 5.89414
Sterimol/B4: 6.33523	Sterimol/L: 12.3721

Surface and Volume Properties
Accessible surface: 491.848	Positive charged surface: 228.882	Negative charged surface: 262.966	Volume: 264.125
Hydrophobic surface: 395.966	Hydrophilic surface: 95.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.