MMsINC Database Search


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MMsINC code: MMs01635326

Type: Neutral
Formula: C₁₆H₁₆Br₂O₂

SMILES:

Brc1cc(ccc1OCCOc1ccc(cc1Br)C)C

InChI:

InChI=1/C16H16Br2O2/c1-11-3-5-15(13(17)9-11)19-7-8-20-16-6-4-12(2)10-14(16)18/h3-6,9-10H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8363 kcal/mol

Physical Properties
Molecular Weight: 400.11 g/mol	logS: -6.4086	SlogP: 5.28624	Reactive groups: 0

Topological Properties
Globularity: 0.0326537	Sterimol/B1: 3.90913	Sterimol/B2: 4.04573	Sterimol/B3: 4.15669
Sterimol/B4: 4.23588	Sterimol/L: 17.7687

Surface and Volume Properties
Accessible surface: 580.908	Positive charged surface: 280.578	Negative charged surface: 300.331	Volume: 311
Hydrophobic surface: 580.283	Hydrophilic surface: 0.625

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.