MMsINC Database Search


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MMsINC code: MMs02091821

Type: Neutral
Formula: C₁₇H₁₅BrO₅

SMILES:

Brc1cc(\C=C\C(=O)c2c(OC)cc(OC)cc2O)c(O)cc1

InChI:

InChI=1/C17H15BrO5/c1-22-12-8-15(21)17(16(9-12)23-2)14(20)5-3-10-7-11(18)4-6-13(10)19/h3-9,19,21H,1-2H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.611 kcal/mol

Physical Properties
Molecular Weight: 379.206 g/mol	logS: -4.43076	SlogP: 3.7736	Reactive groups: 1

Topological Properties
Globularity: 0.116639	Sterimol/B1: 2.68898	Sterimol/B2: 5.07273	Sterimol/B3: 5.16606
Sterimol/B4: 7.15121	Sterimol/L: 16.7705

Surface and Volume Properties
Accessible surface: 599.23	Positive charged surface: 344.759	Negative charged surface: 254.471	Volume: 309.75
Hydrophobic surface: 468.638	Hydrophilic surface: 130.592

Pharmacophoric Properties
Hydrogen bond donors: 2	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.