MMsINC Database Search


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MMsINC code: MMs00700389

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1cc(ccc1OC)C=1Oc2c(cccc2)C(=O)C=1OC

InChI:

InChI=1/C17H13BrO4/c1-20-14-8-7-10(9-12(14)18)16-17(21-2)15(19)11-5-3-4-6-13(11)22-16/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4248 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -5.77567	SlogP: 4.048	Reactive groups: 1

Topological Properties
Globularity: 0.0590639	Sterimol/B1: 2.74344	Sterimol/B2: 3.34891	Sterimol/B3: 5.11657
Sterimol/B4: 6.66327	Sterimol/L: 16.1928

Surface and Volume Properties
Accessible surface: 546.297	Positive charged surface: 316.923	Negative charged surface: 229.374	Volume: 296
Hydrophobic surface: 503.958	Hydrophilic surface: 42.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.