MMsINC Database Search


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MMsINC code: MMs01239115

Type: Neutral
Formula: C₁₈H₁₅BrO₃

SMILES:

Brc1ccc(cc1)COc1cc2OC(=O)C=C(c2cc1)CC

InChI:

InChI=1/C18H15BrO3/c1-2-13-9-18(20)22-17-10-15(7-8-16(13)17)21-11-12-3-5-14(19)6-4-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7062 kcal/mol

Physical Properties
Molecular Weight: 359.219 g/mol	logS: -6.52529	SlogP: 5.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0501818	Sterimol/B1: 2.4192	Sterimol/B2: 3.04703	Sterimol/B3: 4.28164
Sterimol/B4: 7.20464	Sterimol/L: 17.7753

Surface and Volume Properties
Accessible surface: 574.001	Positive charged surface: 276.185	Negative charged surface: 297.816	Volume: 301.625
Hydrophobic surface: 473.458	Hydrophilic surface: 100.543

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.