MMsINC Database Search


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MMsINC code: MMs03384856

Type: Ionized
Formula: C₁₆H₁₀BrO₆-

SMILES:

Brc1cc(C(=O)\C=C\c2cc(C(=O)[O-])c(O)cc2)c(O)cc1O

InChI:

InChI=1/C16H11BrO6/c17-11-6-9(14(20)7-15(11)21)12(18)3-1-8-2-4-13(19)10(5-8)16(22)23/h1-7,19-21H,(H,22,23)/p-1/b3-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6448 kcal/mol

Physical Properties
Molecular Weight: 378.154 g/mol	logS: -4.1979	SlogP: 1.8255	Reactive groups: 1

Topological Properties
Globularity: 0.0556801	Sterimol/B1: 2.30057	Sterimol/B2: 4.76451	Sterimol/B3: 4.92334
Sterimol/B4: 5.57906	Sterimol/L: 16.7167

Surface and Volume Properties
Accessible surface: 540.818	Positive charged surface: 207.652	Negative charged surface: 333.166	Volume: 284.75
Hydrophobic surface: 325.836	Hydrophilic surface: 214.982

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03384855
PUBCHEM-ZINC05784528