MMsINC Database Search


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MMsINC code: MMs00855036

Type: Neutral
Formula: C₁₆H₁₁BrO₄

SMILES:

Brc1ccccc1OC=1C(=O)c2c(OC=1C)cc(O)cc2

InChI:

InChI=1/C16H11BrO4/c1-9-16(21-13-5-3-2-4-12(13)17)15(19)11-7-6-10(18)8-14(11)20-9/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1672 kcal/mol

Physical Properties
Molecular Weight: 347.164 g/mol	logS: -5.33513	SlogP: 4.0403	Reactive groups: 1

Topological Properties
Globularity: 0.10259	Sterimol/B1: 2.27227	Sterimol/B2: 4.0298	Sterimol/B3: 4.85938
Sterimol/B4: 6.65521	Sterimol/L: 15.0356

Surface and Volume Properties
Accessible surface: 514.838	Positive charged surface: 238.732	Negative charged surface: 276.106	Volume: 274.375
Hydrophobic surface: 430.531	Hydrophilic surface: 84.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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.