MMsINC Database Search


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MMsINC code: MMs01552461

Type: Neutral
Formula: C₁₇H₁₃BrO₆

SMILES:

Brc1cc(C(OCC(=O)c2cc3OCCOc3cc2)=O)c(O)cc1

InChI:

InChI=1/C17H13BrO6/c18-11-2-3-13(19)12(8-11)17(21)24-9-14(20)10-1-4-15-16(7-10)23-6-5-22-15/h1-4,7-8,19H,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0543 kcal/mol

Physical Properties
Molecular Weight: 393.189 g/mol	logS: -4.8439	SlogP: 2.9656	Reactive groups: 0

Topological Properties
Globularity: 0.00762422	Sterimol/B1: 2.89832	Sterimol/B2: 2.91276	Sterimol/B3: 2.96445
Sterimol/B4: 7.15699	Sterimol/L: 18.6637

Surface and Volume Properties
Accessible surface: 586.893	Positive charged surface: 318.996	Negative charged surface: 267.897	Volume: 307.125
Hydrophobic surface: 457.837	Hydrophilic surface: 129.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.