MMsINC Database Search


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MMsINC code: MMs02947563

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)NCc1ccccc1

InChI:

InChI=1/C16H16ClNO2/c1-2-20-15-9-8-13(10-14(15)17)16(19)18-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4813 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.41079	SlogP: 3.9351	Reactive groups: 0

Topological Properties
Globularity: 0.0400987	Sterimol/B1: 3.6175	Sterimol/B2: 3.61792	Sterimol/B3: 3.88285
Sterimol/B4: 5.55006	Sterimol/L: 17.5842

Surface and Volume Properties
Accessible surface: 549.821	Positive charged surface: 305.892	Negative charged surface: 243.93	Volume: 276.875
Hydrophobic surface: 478.285	Hydrophilic surface: 71.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.