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MMsINC code: MMs02303853

Type: Ionized
Formula: C₁₀H₁₀BrO₂-

SMILES:

BrC(Cc1ccccc1C)C(=O)[O-]

InChI:

InChI=1/C10H11BrO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6 kcal/mol

Physical Properties
Molecular Weight: 242.092 g/mol	logS: -3.24365	SlogP: 1.47079	Reactive groups: 0

Topological Properties
Globularity: 0.107188	Sterimol/B1: 2.32313	Sterimol/B2: 2.65207	Sterimol/B3: 3.71012
Sterimol/B4: 6.58896	Sterimol/L: 11.5241

Surface and Volume Properties
Accessible surface: 390.92	Positive charged surface: 155.789	Negative charged surface: 235.132	Volume: 195
Hydrophobic surface: 236.918	Hydrophilic surface: 154.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02303852
NCID-ZINC01667729