MMsINC Database Search


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MMsINC code: MMs02269338

Type: Neutral
Formula: C₁₄H₁₁BrO₃

SMILES:

Brc1cc(-c2ccccc2)c(OCC(O)=O)cc1

InChI:

InChI=1/C14H11BrO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9875 kcal/mol

Physical Properties
Molecular Weight: 307.143 g/mol	logS: -4.94787	SlogP: 3.5795	Reactive groups: 0

Topological Properties
Globularity: 0.0784259	Sterimol/B1: 3.01077	Sterimol/B2: 3.0447	Sterimol/B3: 3.54568
Sterimol/B4: 9.16421	Sterimol/L: 11.6497

Surface and Volume Properties
Accessible surface: 486.558	Positive charged surface: 225.68	Negative charged surface: 256.092	Volume: 250.25
Hydrophobic surface: 388.668	Hydrophilic surface: 97.89

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

MMs02269339
NCID-ZINC01621399