MMsINC Database Search


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MMsINC code: MMs02694586

Type: Neutral
Formula: C₁₆H₁₅BrO₃

SMILES:

Brc1cc(ccc1OC)C(Oc1cc(cc(c1)C)C)=O

InChI:

InChI=1/C16H15BrO3/c1-10-6-11(2)8-13(7-10)20-16(18)12-4-5-15(19-3)14(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)=83.3026 kcal/mol

Physical Properties
Molecular Weight: 335.197 g/mol	logS: -5.58755	SlogP: 4.29374	Reactive groups: 0

Topological Properties
Globularity: 0.053254	Sterimol/B1: 2.22927	Sterimol/B2: 2.75835	Sterimol/B3: 5.6536
Sterimol/B4: 6.88414	Sterimol/L: 16.4699

Surface and Volume Properties
Accessible surface: 553.43	Positive charged surface: 303.592	Negative charged surface: 249.838	Volume: 284
Hydrophobic surface: 521.927	Hydrophilic surface: 31.503

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.