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MMsINC code: MMs03569872

Type: Ionized
Formula: C₉H₆Br₂NO₃-

SMILES:

Brc1cc(Br)cc(C(=O)[O-])c1NC(=O)C

InChI:

InChI=1/C9H7Br2NO3/c1-4(13)12-8-6(9(14)15)2-5(10)3-7(8)11/h2-3H,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3788 kcal/mol

Physical Properties
Molecular Weight: 335.959 g/mol	logS: -4.00496	SlogP: 1.5335	Reactive groups: 0

Topological Properties
Globularity: 0.0227445	Sterimol/B1: 2.70913	Sterimol/B2: 2.71958	Sterimol/B3: 5.16493
Sterimol/B4: 5.25344	Sterimol/L: 12.8938

Surface and Volume Properties
Accessible surface: 425.47	Positive charged surface: 130.155	Negative charged surface: 295.316	Volume: 216.375
Hydrophobic surface: 316.626	Hydrophilic surface: 108.844

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

search links for this molecule:

Parent related molecule:

MMs03569871
PUBCHEM-ZINC06158782