MMsINC Database Search


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MMsINC code: MMs02694707

Type: Neutral
Formula: C₁₆H₁₅BrO₃

SMILES:

Brc1cc(ccc1OC)C(Oc1cc(ccc1C)C)=O

InChI:

InChI=1/C16H15BrO3/c1-10-4-5-11(2)15(8-10)20-16(18)12-6-7-14(19-3)13(17)9-12/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5349 kcal/mol

Physical Properties
Molecular Weight: 335.197 g/mol	logS: -5.2741	SlogP: 4.29374	Reactive groups: 0

Topological Properties
Globularity: 0.0678704	Sterimol/B1: 2.36531	Sterimol/B2: 3.54785	Sterimol/B3: 5.53629
Sterimol/B4: 6.96841	Sterimol/L: 16.4403

Surface and Volume Properties
Accessible surface: 542.803	Positive charged surface: 294.586	Negative charged surface: 248.217	Volume: 284.625
Hydrophobic surface: 515.304	Hydrophilic surface: 27.499

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.