MMsINC Database Search


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MMsINC code: MMs01230926

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1cc(NC(=O)CCC(=O)c2ccc(OCC)cc2)ccc1C

InChI:

InChI=1/C19H20ClNO3/c1-3-24-16-8-5-14(6-9-16)18(22)10-11-19(23)21-15-7-4-13(2)17(20)12-15/h4-9,12H,3,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1186 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -4.72241	SlogP: 4.64872	Reactive groups: 0

Topological Properties
Globularity: 0.0121047	Sterimol/B1: 2.56978	Sterimol/B2: 2.99303	Sterimol/B3: 3.2594
Sterimol/B4: 6.86573	Sterimol/L: 20.5086

Surface and Volume Properties
Accessible surface: 639.706	Positive charged surface: 374.403	Negative charged surface: 265.304	Volume: 328.375
Hydrophobic surface: 533.21	Hydrophilic surface: 106.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.