MMsINC Database Search


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MMsINC code: MMs02548443

Type: Neutral
Formula: C₁₄H₁₁BrO

SMILES:

Brc1ccc(cc1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H11BrO/c1-10-2-4-11(5-3-10)14(16)12-6-8-13(15)9-7-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9106 kcal/mol

Physical Properties
Molecular Weight: 275.145 g/mol	logS: -5.022	SlogP: 3.98852	Reactive groups: 0

Topological Properties
Globularity: 0.0286724	Sterimol/B1: 2.60502	Sterimol/B2: 2.76186	Sterimol/B3: 3.41305
Sterimol/B4: 5.25353	Sterimol/L: 14.613

Surface and Volume Properties
Accessible surface: 454.734	Positive charged surface: 196.333	Negative charged surface: 258.4	Volume: 234
Hydrophobic surface: 419.732	Hydrophilic surface: 35.002

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.