MMsINC Database Search


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MMsINC code: MMs02527879

Type: Neutral
Formula: C₂₀H₁₆BrClN₂O₄

SMILES:

Brc1cc(ccc1OCC)C(=O)Nc1cc(Cl)c(NC(=O)c2occc2)cc1

InChI:

InChI=1/C20H16BrClN2O4/c1-2-27-17-8-5-12(10-14(17)21)19(25)23-13-6-7-16(15(22)11-13)24-20(26)18-4-3-9-28-18/h3-11H,2H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.338 kcal/mol

Physical Properties
Molecular Weight: 463.715 g/mol	logS: -7.2787	SlogP: 5.5988	Reactive groups: 0

Topological Properties
Globularity: 0.011398	Sterimol/B1: 2.75232	Sterimol/B2: 3.15476	Sterimol/B3: 3.52688
Sterimol/B4: 5.68257	Sterimol/L: 22.9648

Surface and Volume Properties
Accessible surface: 691.776	Positive charged surface: 317.38	Negative charged surface: 374.395	Volume: 372.625
Hydrophobic surface: 582.811	Hydrophilic surface: 108.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.