MMsINC Database Search


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MMsINC code: MMs00831692

Type: Neutral
Formula: C₁₅H₉BrO₅

SMILES:

Brc1cc2C=C(C(OCc3occc3)=O)C(Oc2cc1)=O

InChI:

InChI=1/C15H9BrO5/c16-10-3-4-13-9(6-10)7-12(15(18)21-13)14(17)20-8-11-2-1-5-19-11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3495 kcal/mol

Physical Properties
Molecular Weight: 349.136 g/mol	logS: -5.79862	SlogP: 3.3543	Reactive groups: 0

Topological Properties
Globularity: 0.0257883	Sterimol/B1: 2.90571	Sterimol/B2: 3.3937	Sterimol/B3: 3.51205
Sterimol/B4: 5.07153	Sterimol/L: 17.3436

Surface and Volume Properties
Accessible surface: 526.608	Positive charged surface: 217.477	Negative charged surface: 309.13	Volume: 267.75
Hydrophobic surface: 416.585	Hydrophilic surface: 110.023

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.