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MMsINC code: MMs02247464

Type: Neutral
Formula: C₁₄H₁₁BrO₂

SMILES:

BrC(C(O)=O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H11BrO2/c15-14(13(16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0146 kcal/mol

Physical Properties
Molecular Weight: 291.144 g/mol	logS: -4.21571	SlogP: 3.7212	Reactive groups: 0

Topological Properties
Globularity: 0.199971	Sterimol/B1: 2.58942	Sterimol/B2: 2.61553	Sterimol/B3: 5.50338
Sterimol/B4: 6.4396	Sterimol/L: 12.0587

Surface and Volume Properties
Accessible surface: 440.702	Positive charged surface: 200.261	Negative charged surface: 240.44	Volume: 238.5
Hydrophobic surface: 306.968	Hydrophilic surface: 133.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02247465
NCID-ZINC01593122