MMsINC Database Search


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MMsINC code: MMs00561940

Type: Neutral
Formula: C₁₀H₁₀BrNO₃

SMILES:

Brc1ccc(cc1C)C(=O)NCC(O)=O

InChI:

InChI=1/C10H10BrNO3/c1-6-4-7(2-3-8(6)11)10(15)12-5-9(13)14/h2-4H,5H2,1H3,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9879 kcal/mol

Physical Properties
Molecular Weight: 272.098 g/mol	logS: -2.77771	SlogP: 1.57192	Reactive groups: 0

Topological Properties
Globularity: 0.0113912	Sterimol/B1: 2.3775	Sterimol/B2: 2.51202	Sterimol/B3: 2.75816
Sterimol/B4: 5.48692	Sterimol/L: 14.4029

Surface and Volume Properties
Accessible surface: 435.506	Positive charged surface: 207.157	Negative charged surface: 228.349	Volume: 209.25
Hydrophobic surface: 283.972	Hydrophilic surface: 151.534

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00561941
CHEMBLOCK-ZINC04615111