MMsINC Database Search


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MMsINC code: MMs02316084

Type: Neutral
Formula: C₁₀H₉BrO₄

SMILES:

BrCc1cccc(C(O)=O)c1OC(=O)C

InChI:

InChI=1/C10H9BrO4/c1-6(12)15-9-7(5-11)3-2-4-8(9)10(13)14/h2-4H,5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6764 kcal/mol

Physical Properties
Molecular Weight: 273.082 g/mol	logS: -2.77489	SlogP: 2.4714	Reactive groups: 1

Topological Properties
Globularity: 0.0919627	Sterimol/B1: 3.13303	Sterimol/B2: 4.45002	Sterimol/B3: 5.48824
Sterimol/B4: 5.55521	Sterimol/L: 10.9222

Surface and Volume Properties
Accessible surface: 418.248	Positive charged surface: 193.975	Negative charged surface: 224.273	Volume: 206.625
Hydrophobic surface: 212.55	Hydrophilic surface: 205.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02316085
NCID-ZINC01682308