MMsINC Database Search


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MMsINC code: MMs00670641

Type: Neutral
Formula: C₂₁H₁₈BrNO₃

SMILES:

Brc1ccccc1OCc1ccc(cc1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H18BrNO3/c1-25-20-9-5-3-7-18(20)23-21(24)16-12-10-15(11-13-16)14-26-19-8-4-2-6-17(19)22/h2-13H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.868 kcal/mol

Physical Properties
Molecular Weight: 412.283 g/mol	logS: -6.31392	SlogP: 5.5554	Reactive groups: 0

Topological Properties
Globularity: 0.0294759	Sterimol/B1: 2.42865	Sterimol/B2: 3.03451	Sterimol/B3: 5.08521
Sterimol/B4: 7.3767	Sterimol/L: 20.3848

Surface and Volume Properties
Accessible surface: 655.136	Positive charged surface: 356.423	Negative charged surface: 298.713	Volume: 357
Hydrophobic surface: 611.329	Hydrophilic surface: 43.807

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.