MMsINC Database Search


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MMsINC code: MMs00616697

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1ccccc1CNC(=O)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7044 kcal/mol

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

Topological Properties
Globularity: 0.0682498	Sterimol/B1: 2.19405	Sterimol/B2: 4.05846	Sterimol/B3: 4.10001
Sterimol/B4: 4.97885	Sterimol/L: 16.6085

Surface and Volume Properties
Accessible surface: 531.355	Positive charged surface: 282.518	Negative charged surface: 248.837	Volume: 269.125
Hydrophobic surface: 483.374	Hydrophilic surface: 47.981

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.