MMsINC Database Search


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MMsINC code: MMs02157994

Type: Neutral
Formula: C₁₀H₁₁BrO₂

SMILES:

Brc1ccc(cc1)CCCC(O)=O

InChI:

InChI=1/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9441 kcal/mol

Physical Properties
Molecular Weight: 243.1 g/mol	logS: -2.90328	SlogP: 2.85637	Reactive groups: 0

Topological Properties
Globularity: 0.0896199	Sterimol/B1: 2.42004	Sterimol/B2: 2.89554	Sterimol/B3: 3.83353
Sterimol/B4: 4.81657	Sterimol/L: 14.5352

Surface and Volume Properties
Accessible surface: 420.724	Positive charged surface: 205.383	Negative charged surface: 215.341	Volume: 196.375
Hydrophobic surface: 321.18	Hydrophilic surface: 99.544

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

MMs02157995
MAYBRIDGE-ZINC01673211