MMsINC Database Search


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MMsINC code: MMs02342020

Type: Neutral
Formula: C₁₆H₁₀BrNO₆

SMILES:

Brc1cc2OCOc2cc1/C(=C\c1ccccc1[N+](=O)[O-])/C(O)=O

InChI:

InChI=1/C16H10BrNO6/c17-12-7-15-14(23-8-24-15)6-10(12)11(16(19)20)5-9-3-1-2-4-13(9)18(21)22/h1-7H,8H2,(H,19,20)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.977 kcal/mol

Physical Properties
Molecular Weight: 392.161 g/mol	logS: -5.47331	SlogP: 3.7112	Reactive groups: 0

Topological Properties
Globularity: 0.155776	Sterimol/B1: 2.1642	Sterimol/B2: 3.05805	Sterimol/B3: 5.92927
Sterimol/B4: 8.3461	Sterimol/L: 13.7462

Surface and Volume Properties
Accessible surface: 511.171	Positive charged surface: 241.976	Negative charged surface: 269.194	Volume: 290.25
Hydrophobic surface: 304.99	Hydrophilic surface: 206.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02342021
NCID-ZINC01716401