MMsINC Database Search


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MMsINC code: MMs00916816

Type: Neutral
Formula: C₂₀H₁₆ClNO₂

SMILES:

Clc1ccc(-n2c3c(cc(OCC#C)cc3)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C20H16ClNO2/c1-4-11-24-17-9-10-19-18(12-17)20(14(3)23)13(2)22(19)16-7-5-15(21)6-8-16/h1,5-10,12H,11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6241 kcal/mol

Physical Properties
Molecular Weight: 337.806 g/mol	logS: -5.72163	SlogP: 4.80693	Reactive groups: 0

Topological Properties
Globularity: 0.0493021	Sterimol/B1: 3.2724	Sterimol/B2: 3.52383	Sterimol/B3: 4.09418
Sterimol/B4: 7.82459	Sterimol/L: 17.8561

Surface and Volume Properties
Accessible surface: 590.631	Positive charged surface: 264.064	Negative charged surface: 321.031	Volume: 322.375
Hydrophobic surface: 515.105	Hydrophilic surface: 75.526

Pharmacophoric Properties
Hydrogen bond donors: 0	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.