MMsINC Database Search


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MMsINC code: MMs00102811

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1cc(ccc1)C=1Oc2c(cc(OC)cc2)C(=O)C=1

InChI:

InChI=1/C16H11BrO3/c1-19-12-5-6-15-13(8-12)14(18)9-16(20-15)10-3-2-4-11(17)7-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9001 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.68926	SlogP: 4.0739	Reactive groups: 1

Topological Properties
Globularity: 0.00335548	Sterimol/B1: 2.3747	Sterimol/B2: 2.37538	Sterimol/B3: 3.89913
Sterimol/B4: 5.46944	Sterimol/L: 17.0154

Surface and Volume Properties
Accessible surface: 514.341	Positive charged surface: 249.281	Negative charged surface: 265.06	Volume: 269.375
Hydrophobic surface: 460.191	Hydrophilic surface: 54.15

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.