MMsINC Database Search


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MMsINC code: MMs00073806

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C16H16ClNO2/c1-2-12-7-9-13(10-8-12)18-16(19)11-20-15-6-4-3-5-14(15)17/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)=80.4884 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -5.15512	SlogP: 3.91987	Reactive groups: 0

Topological Properties
Globularity: 0.0194322	Sterimol/B1: 2.31434	Sterimol/B2: 3.74008	Sterimol/B3: 4.24841
Sterimol/B4: 4.76921	Sterimol/L: 18.5573

Surface and Volume Properties
Accessible surface: 545.345	Positive charged surface: 301.649	Negative charged surface: 243.696	Volume: 277.5
Hydrophobic surface: 474.412	Hydrophilic surface: 70.933

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.