MMsINC Database Search


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MMsINC code: MMs02672757

Type: Neutral
Formula: C₉H₁₁BrO

SMILES:

Brc1ccc(cc1)C(O)CC

InChI:

InChI=1/C9H11BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2543 kcal/mol

Physical Properties
Molecular Weight: 215.09 g/mol	logS: -2.77527	SlogP: 2.988	Reactive groups: 0

Topological Properties
Globularity: 0.0835577	Sterimol/B1: 2.4322	Sterimol/B2: 3.40833	Sterimol/B3: 3.50007
Sterimol/B4: 3.8189	Sterimol/L: 12.5344

Surface and Volume Properties
Accessible surface: 376.674	Positive charged surface: 180.22	Negative charged surface: 196.454	Volume: 178.375
Hydrophobic surface: 318.29	Hydrophilic surface: 58.384

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