MMsINC Database Search


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MMsINC code: MMs00122029

Type: Neutral
Formula: C₁₁H₉BrO₂

SMILES:

BrCc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C11H9BrO2/c1-7-4-11(13)14-10-5-8(6-12)2-3-9(7)10/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8994 kcal/mol

Physical Properties
Molecular Weight: 253.095 g/mol	logS: -4.16849	SlogP: 3.1702	Reactive groups: 1

Topological Properties
Globularity: 0.0346252	Sterimol/B1: 2.26406	Sterimol/B2: 2.37911	Sterimol/B3: 3.82539
Sterimol/B4: 6.50511	Sterimol/L: 11.8998

Surface and Volume Properties
Accessible surface: 402.784	Positive charged surface: 181.85	Negative charged surface: 220.934	Volume: 200.375
Hydrophobic surface: 239.121	Hydrophilic surface: 163.663

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.