MMsINC Database Search


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MMsINC code: MMs00759578

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(C)c(OCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C16H16ClNO2/c1-12-9-14(17)7-8-15(12)20-11-16(19)18-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1397 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.27049	SlogP: 3.61002	Reactive groups: 0

Topological Properties
Globularity: 0.0418391	Sterimol/B1: 1.969	Sterimol/B2: 3.61603	Sterimol/B3: 3.61913
Sterimol/B4: 6.83796	Sterimol/L: 17.8718

Surface and Volume Properties
Accessible surface: 553.381	Positive charged surface: 300.307	Negative charged surface: 253.075	Volume: 275.875
Hydrophobic surface: 496.288	Hydrophilic surface: 57.093

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.