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MMsINC code: MMs00049948

Type: Neutral
Formula: C₉H₇Br₂NO₄

SMILES:

BrC(C(Br)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H7Br2NO4/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)12(15)16/h1-4,7-8H,(H,13,14)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4288 kcal/mol

Physical Properties
Molecular Weight: 352.966 g/mol	logS: -4.33157	SlogP: 3.3943	Reactive groups: 1

Topological Properties
Globularity: 0.0712489	Sterimol/B1: 2.439	Sterimol/B2: 3.43147	Sterimol/B3: 4.03196
Sterimol/B4: 5.56873	Sterimol/L: 13.3623

Surface and Volume Properties
Accessible surface: 428.122	Positive charged surface: 131.468	Negative charged surface: 296.654	Volume: 219.875
Hydrophobic surface: 137.043	Hydrophilic surface: 291.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00049949
APOLLO-ZINC01737469