MMsINC Database Search


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MMsINC code: MMs03417123

Type: Ionized
Formula: C₁₀H₁₀BrO₂-

SMILES:

BrC(CCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C10H11BrO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4083 kcal/mol

Physical Properties
Molecular Weight: 242.092 g/mol	logS: -2.9715	SlogP: 1.55247	Reactive groups: 0

Topological Properties
Globularity: 0.0967938	Sterimol/B1: 3.46905	Sterimol/B2: 3.50803	Sterimol/B3: 3.62383
Sterimol/B4: 4.03908	Sterimol/L: 12.8957

Surface and Volume Properties
Accessible surface: 406.293	Positive charged surface: 168.622	Negative charged surface: 237.67	Volume: 195.5
Hydrophobic surface: 244.807	Hydrophilic surface: 161.486

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:

MMs03417122
PUBCHEM-ZINC05851679