MMsINC Database Search


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MMsINC code: MMs00833566

Type: Neutral
Formula: C₁₆H₁₁BrO₄

SMILES:

Brc1cc(C=2Oc3c(cc(cc3)C)C(=O)C=2O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0691 kcal/mol

Physical Properties
Molecular Weight: 347.164 g/mol	logS: -5.42493	SlogP: 3.96502	Reactive groups: 1

Topological Properties
Globularity: 0.0400807	Sterimol/B1: 3.17204	Sterimol/B2: 3.86996	Sterimol/B3: 4.08566
Sterimol/B4: 4.6578	Sterimol/L: 15.3738

Surface and Volume Properties
Accessible surface: 516.224	Positive charged surface: 250.781	Negative charged surface: 265.443	Volume: 272.5
Hydrophobic surface: 397.648	Hydrophilic surface: 118.576

Pharmacophoric Properties
Hydrogen bond donors: 2	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.