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MMsINC code: MMs02303852

Type: Neutral
Formula: C₁₀H₁₁BrO₂

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)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1014 kcal/mol

Physical Properties
Molecular Weight: 243.1 g/mol	logS: -2.9832	SlogP: 2.80549	Reactive groups: 0

Topological Properties
Globularity: 0.0880115	Sterimol/B1: 2.31307	Sterimol/B2: 2.63176	Sterimol/B3: 3.88359
Sterimol/B4: 6.40529	Sterimol/L: 12.0431

Surface and Volume Properties
Accessible surface: 392.513	Positive charged surface: 177.765	Negative charged surface: 214.748	Volume: 195.875
Hydrophobic surface: 232.02	Hydrophilic surface: 160.493

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

MMs02303853
NCID-ZINC01667729