MMsINC Database Search


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MMsINC code: MMs02794265

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1cc(ccc1)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C16H16ClNO/c17-15-8-4-7-13(11-15)9-10-16(19)18-12-14-5-2-1-3-6-14/h1-8,11H,9-10,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7039 kcal/mol

Physical Properties
Molecular Weight: 273.763 g/mol	logS: -3.97659	SlogP: 3.85537	Reactive groups: 0

Topological Properties
Globularity: 0.069573	Sterimol/B1: 2.13696	Sterimol/B2: 3.81557	Sterimol/B3: 4.64555
Sterimol/B4: 5.31411	Sterimol/L: 16.6094

Surface and Volume Properties
Accessible surface: 542.015	Positive charged surface: 286.575	Negative charged surface: 255.44	Volume: 270.125
Hydrophobic surface: 490.598	Hydrophilic surface: 51.417

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.