MMsINC Database Search


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MMsINC code: MMs02349952

Type: Neutral
Formula: C₁₆H₁₂Br₂O₂

SMILES:

BrC1c2c(-c3c(cccc3)C1Br)c(ccc2)C(OC)=O

InChI:

InChI=1/C16H12Br2O2/c1-20-16(19)12-8-4-7-11-13(12)9-5-2-3-6-10(9)14(17)15(11)18/h2-8,14-15H,1H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.599 kcal/mol

Physical Properties
Molecular Weight: 396.078 g/mol	logS: -6.47601	SlogP: 5.2168	Reactive groups: 0

Topological Properties
Globularity: 0.0788403	Sterimol/B1: 4.27633	Sterimol/B2: 4.66884	Sterimol/B3: 5.77291
Sterimol/B4: 6.33969	Sterimol/L: 11.7778

Surface and Volume Properties
Accessible surface: 501.429	Positive charged surface: 222.722	Negative charged surface: 277.584	Volume: 289.375
Hydrophobic surface: 318.515	Hydrophilic surface: 182.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.