MMsINC Database Search


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MMsINC code: MMs01373382

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO

SMILES:

Clc1ccccc1CCC(=O)NCc1cc(Cl)ccc1

InChI:

InChI=1/C16H15Cl2NO/c17-14-6-3-4-12(10-14)11-19-16(20)9-8-13-5-1-2-7-15(13)18/h1-7,10H,8-9,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7518 kcal/mol

Physical Properties
Molecular Weight: 308.208 g/mol	logS: -4.71088	SlogP: 4.50877	Reactive groups: 0

Topological Properties
Globularity: 0.06973	Sterimol/B1: 2.45617	Sterimol/B2: 2.64726	Sterimol/B3: 4.9259
Sterimol/B4: 5.90896	Sterimol/L: 16.6134

Surface and Volume Properties
Accessible surface: 560.068	Positive charged surface: 264.965	Negative charged surface: 295.103	Volume: 286.375
Hydrophobic surface: 506.968	Hydrophilic surface: 53.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.