MMsINC Database Search


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MMsINC code: MMs02409169

Type: Neutral
Formula: C₁₇H₁₅BrO₄

SMILES:

Brc1c(O)c(C(=O)\C=C\c2ccccc2)c(OC)cc1OC

InChI:

InChI=1/C17H15BrO4/c1-21-13-10-14(22-2)16(18)17(20)15(13)12(19)9-8-11-6-4-3-5-7-11/h3-10,20H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.01 kcal/mol

Physical Properties
Molecular Weight: 363.207 g/mol	logS: -4.79271	SlogP: 4.068	Reactive groups: 1

Topological Properties
Globularity: 0.100071	Sterimol/B1: 2.32368	Sterimol/B2: 3.18894	Sterimol/B3: 5.42325
Sterimol/B4: 8.42311	Sterimol/L: 16.6421

Surface and Volume Properties
Accessible surface: 583.115	Positive charged surface: 335.063	Negative charged surface: 248.052	Volume: 303
Hydrophobic surface: 512.6	Hydrophilic surface: 70.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.