MMsINC Database Search


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MMsINC code: MMs01962772

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1ccccc1\C=C/1\Oc2c(C\1=O)c(cc(O)c2)C

InChI:

InChI=1/C16H11BrO3/c1-9-6-11(18)8-13-15(9)16(19)14(20-13)7-10-4-2-3-5-12(10)17/h2-8,18H,1H3/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9926 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.75085	SlogP: 4.07932	Reactive groups: 1

Topological Properties
Globularity: 0.00833336	Sterimol/B1: 2.38809	Sterimol/B2: 2.496	Sterimol/B3: 3.27498
Sterimol/B4: 6.63663	Sterimol/L: 14.2087

Surface and Volume Properties
Accessible surface: 502.438	Positive charged surface: 238.709	Negative charged surface: 263.728	Volume: 268.375
Hydrophobic surface: 414.07	Hydrophilic surface: 88.368

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.