MMsINC Database Search


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MMsINC code: MMs03124359

Type: Neutral
Formula: C₁₉H₁₁BrO₅

SMILES:

Brc1cc(\C=C\2/Oc3c(c4OC(=O)C=C(c4cc3)C)C/2=O)c(O)cc1

InChI:

InChI=1/C19H11BrO5/c1-9-6-16(22)25-19-12(9)3-5-14-17(19)18(23)15(24-14)8-10-7-11(20)2-4-13(10)21/h2-8,21H,1H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.758 kcal/mol

Physical Properties
Molecular Weight: 399.196 g/mol	logS: -6.99345	SlogP: 4.0932	Reactive groups: 1

Topological Properties
Globularity: 0.0282897	Sterimol/B1: 3.09259	Sterimol/B2: 4.082	Sterimol/B3: 4.89511
Sterimol/B4: 5.45154	Sterimol/L: 16.0124

Surface and Volume Properties
Accessible surface: 563.301	Positive charged surface: 263.845	Negative charged surface: 299.456	Volume: 311.25
Hydrophobic surface: 438.519	Hydrophilic surface: 124.782

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.