MMsINC Database Search


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MMsINC code: MMs00605028

Type: Neutral
Formula: C₁₇H₁₃BrO₃

SMILES:

Brc1cc(ccc1)COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C17H13BrO3/c1-11-7-17(19)21-16-9-14(5-6-15(11)16)20-10-12-3-2-4-13(18)8-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4349 kcal/mol

Physical Properties
Molecular Weight: 345.192 g/mol	logS: -6.01007	SlogP: 4.6168	Reactive groups: 0

Topological Properties
Globularity: 0.0525334	Sterimol/B1: 2.05808	Sterimol/B2: 3.75717	Sterimol/B3: 4.85533
Sterimol/B4: 6.50118	Sterimol/L: 16.3437

Surface and Volume Properties
Accessible surface: 549.806	Positive charged surface: 247.936	Negative charged surface: 301.87	Volume: 285.125
Hydrophobic surface: 474.234	Hydrophilic surface: 75.572

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.