MMsINC Database Search


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MMsINC code: MMs01972532

Type: Neutral
Formula: C₁₀H₁₁BrO

SMILES:

Brc1ccc(cc1)C(=O)CCC

InChI:

InChI=1/C10H11BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6014 kcal/mol

Physical Properties
Molecular Weight: 227.101 g/mol	logS: -3.50453	SlogP: 3.4319	Reactive groups: 0

Topological Properties
Globularity: 0.0237431	Sterimol/B1: 2.37523	Sterimol/B2: 2.37618	Sterimol/B3: 3.44781
Sterimol/B4: 4.3491	Sterimol/L: 14.047

Surface and Volume Properties
Accessible surface: 400.572	Positive charged surface: 192.658	Negative charged surface: 207.914	Volume: 190.5
Hydrophobic surface: 346.323	Hydrophilic surface: 54.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.