MMsINC Database Search


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MMsINC code: MMs00606944

Type: Neutral
Formula: C₁₄H₁₁BrO₂

SMILES:

Brc1cc(ccc1OC)C(=O)c1ccccc1

InChI:

InChI=1/C14H11BrO2/c1-17-13-8-7-11(9-12(13)15)14(16)10-5-3-2-4-6-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7366 kcal/mol

Physical Properties
Molecular Weight: 291.144 g/mol	logS: -4.59846	SlogP: 3.6887	Reactive groups: 0

Topological Properties
Globularity: 0.0304665	Sterimol/B1: 2.53876	Sterimol/B2: 2.77832	Sterimol/B3: 3.46279
Sterimol/B4: 6.37941	Sterimol/L: 14.16

Surface and Volume Properties
Accessible surface: 464.857	Positive charged surface: 234.022	Negative charged surface: 230.836	Volume: 239.875
Hydrophobic surface: 427.399	Hydrophilic surface: 37.458

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