MMsINC Database Search


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MMsINC code: MMs00644999

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1C)C(=O)NCc1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4809 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.24405	SlogP: 3.85342	Reactive groups: 0

Topological Properties
Globularity: 0.121833	Sterimol/B1: 3.50819	Sterimol/B2: 3.5359	Sterimol/B3: 4.70361
Sterimol/B4: 5.10632	Sterimol/L: 15.2093

Surface and Volume Properties
Accessible surface: 535.15	Positive charged surface: 307.705	Negative charged surface: 227.445	Volume: 275.5
Hydrophobic surface: 489.409	Hydrophilic surface: 45.741

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.