MMsINC Database Search


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MMsINC code: MMs00665491

Type: Neutral
Formula: C₁₉H₁₅BrO₅

SMILES:

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

InChI:

InChI=1/C19H15BrO5/c1-3-17(21)24-12-8-9-13-16(10-12)23-11(2)19(18(13)22)25-15-7-5-4-6-14(15)20/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9285 kcal/mol

Physical Properties
Molecular Weight: 403.228 g/mol	logS: -6.25237	SlogP: 4.6501	Reactive groups: 1

Topological Properties
Globularity: 0.0782791	Sterimol/B1: 3.01147	Sterimol/B2: 3.13823	Sterimol/B3: 5.1764
Sterimol/B4: 5.99831	Sterimol/L: 18.1425

Surface and Volume Properties
Accessible surface: 615.634	Positive charged surface: 308.949	Negative charged surface: 306.685	Volume: 330
Hydrophobic surface: 527.207	Hydrophilic surface: 88.427

Pharmacophoric Properties
Hydrogen bond donors: 0	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.