MMsINC Database Search


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MMsINC code: MMs02292717

Type: Neutral
Formula: C₁₀H₇BrO₂

SMILES:

BrCc1cc2OC(=O)C=Cc2cc1

InChI:

InChI=1/C10H7BrO2/c11-6-7-1-2-8-3-4-10(12)13-9(8)5-7/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3732 kcal/mol

Physical Properties
Molecular Weight: 239.068 g/mol	logS: -3.83809	SlogP: 2.7801	Reactive groups: 1

Topological Properties
Globularity: 0.0297244	Sterimol/B1: 2.17278	Sterimol/B2: 2.53024	Sterimol/B3: 3.87495
Sterimol/B4: 5.59287	Sterimol/L: 11.848

Surface and Volume Properties
Accessible surface: 382.045	Positive charged surface: 164.01	Negative charged surface: 218.035	Volume: 181.5
Hydrophobic surface: 216.699	Hydrophilic surface: 165.346

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.