MMsINC Database Search


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MMsINC code: MMs01750116

Type: Neutral
Formula: C₁₆H₁₁BrO₄

SMILES:

Brc1cc(\C=C\2/Oc3c(ccc(O)c3)C/2=O)c(OC)cc1

InChI:

InChI=1/C16H11BrO4/c1-20-13-5-2-10(17)6-9(13)7-15-16(19)12-4-3-11(18)8-14(12)21-15/h2-8,18H,1H3/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9601 kcal/mol

Physical Properties
Molecular Weight: 347.164 g/mol	logS: -5.32731	SlogP: 3.7795	Reactive groups: 1

Topological Properties
Globularity: 0.0118952	Sterimol/B1: 2.41661	Sterimol/B2: 2.98793	Sterimol/B3: 3.26525
Sterimol/B4: 7.96307	Sterimol/L: 14.6864

Surface and Volume Properties
Accessible surface: 530.57	Positive charged surface: 277.889	Negative charged surface: 252.681	Volume: 276.25
Hydrophobic surface: 430.329	Hydrophilic surface: 100.241

Pharmacophoric Properties
Hydrogen bond donors: 1	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.