MMsINC Database Search


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MMsINC code: MMs02801964

Type: Neutral
Formula: C₁₄H₁₀Br₂O₂

SMILES:

Brc1cc(ccc1OCc1ccc(Br)cc1)C=O

InChI:

InChI=1/C14H10Br2O2/c15-12-4-1-10(2-5-12)9-18-14-6-3-11(8-17)7-13(14)16/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3318 kcal/mol

Physical Properties
Molecular Weight: 370.04 g/mol	logS: -5.39005	SlogP: 4.8695	Reactive groups: 1

Topological Properties
Globularity: 0.0674391	Sterimol/B1: 2.42016	Sterimol/B2: 3.37917	Sterimol/B3: 4.81775
Sterimol/B4: 5.54134	Sterimol/L: 16.9624

Surface and Volume Properties
Accessible surface: 519.174	Positive charged surface: 202.034	Negative charged surface: 317.14	Volume: 269.125
Hydrophobic surface: 452.692	Hydrophilic surface: 66.482

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.