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MMsINC code: MMs03417122

Type: Neutral
Formula: C₁₀H₁₁BrO₂

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)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.847 kcal/mol

Physical Properties
Molecular Weight: 243.1 g/mol	logS: -2.71105	SlogP: 2.88717	Reactive groups: 0

Topological Properties
Globularity: 0.0941117	Sterimol/B1: 2.98342	Sterimol/B2: 3.5688	Sterimol/B3: 3.78331
Sterimol/B4: 4.4009	Sterimol/L: 12.8555

Surface and Volume Properties
Accessible surface: 413.105	Positive charged surface: 189.213	Negative charged surface: 223.892	Volume: 196.75
Hydrophobic surface: 243.69	Hydrophilic surface: 169.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03417123
PUBCHEM-ZINC05851679