MMsINC Database Search


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MMsINC code: MMs02714872

Type: Neutral
Formula: C₂₁H₂₀BrClO₂

SMILES:

Brc1ccc(cc1)C(=O)CC(C1CCCCC1=O)c1ccc(Cl)cc1

InChI:

InChI=1/C21H20BrClO2/c22-16-9-5-15(6-10-16)21(25)13-19(14-7-11-17(23)12-8-14)18-3-1-2-4-20(18)24/h5-12,18-19H,1-4,13H2/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6998 kcal/mol

Physical Properties
Molecular Weight: 419.746 g/mol	logS: -6.13767	SlogP: 6.2184	Reactive groups: 0

Topological Properties
Globularity: 0.112625	Sterimol/B1: 2.52931	Sterimol/B2: 5.20323	Sterimol/B3: 5.40518
Sterimol/B4: 7.91215	Sterimol/L: 16.3246

Surface and Volume Properties
Accessible surface: 624.353	Positive charged surface: 300.111	Negative charged surface: 324.242	Volume: 359.25
Hydrophobic surface: 585.699	Hydrophilic surface: 38.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.