MMsINC Database Search


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MMsINC code: MMs00054020

Type: Neutral
Formula: C₁₆H₁₂Br₂O₂

SMILES:

BrC1(COc2c(cccc2)C1=O)C(Br)c1ccccc1

InChI:

InChI=1/C16H12Br2O2/c17-14(11-6-2-1-3-7-11)16(18)10-20-13-9-5-4-8-12(13)15(16)19/h1-9,14H,10H2/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4033 kcal/mol

Physical Properties
Molecular Weight: 396.078 g/mol	logS: -5.84397	SlogP: 5.047	Reactive groups: 1

Topological Properties
Globularity: 0.074762	Sterimol/B1: 3.41535	Sterimol/B2: 3.74753	Sterimol/B3: 4.81125
Sterimol/B4: 5.21765	Sterimol/L: 14.6094

Surface and Volume Properties
Accessible surface: 496.273	Positive charged surface: 203.015	Negative charged surface: 293.257	Volume: 287.125
Hydrophobic surface: 344.045	Hydrophilic surface: 152.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.