MMsINC Database Search


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MMsINC code: MMs02297482

Type: Neutral
Formula: C₁₆H₁₄Br₂O

SMILES:

BrC(C(C(=O)c1ccccc1)CBr)c1ccccc1

InChI:

InChI=1/C16H14Br2O/c17-11-14(15(18)12-7-3-1-4-8-12)16(19)13-9-5-2-6-10-13/h1-10,14-15H,11H2/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2727 kcal/mol

Physical Properties
Molecular Weight: 382.095 g/mol	logS: -5.40123	SlogP: 5.1121	Reactive groups: 1

Topological Properties
Globularity: 0.239794	Sterimol/B1: 2.44345	Sterimol/B2: 3.52432	Sterimol/B3: 4.27906
Sterimol/B4: 7.34476	Sterimol/L: 11.8215

Surface and Volume Properties
Accessible surface: 507.741	Positive charged surface: 213.465	Negative charged surface: 294.276	Volume: 291.875
Hydrophobic surface: 353.282	Hydrophilic surface: 154.459

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.