MMsINC Database Search


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MMsINC code: MMs00606378

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)Cc2ccccc2OC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-11-9-13(17)7-8-14(11)18-16(19)10-12-5-3-4-6-15(12)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)=79.2999 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.36148	SlogP: 3.83819	Reactive groups: 0

Topological Properties
Globularity: 0.134234	Sterimol/B1: 2.8776	Sterimol/B2: 3.1598	Sterimol/B3: 5.38901
Sterimol/B4: 6.10534	Sterimol/L: 15.0861

Surface and Volume Properties
Accessible surface: 530.106	Positive charged surface: 315.525	Negative charged surface: 214.58	Volume: 275.5
Hydrophobic surface: 502.205	Hydrophilic surface: 27.901

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.