MMsINC Database Search


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MMsINC code: MMs00916277

Type: Neutral
Formula: C₁₅H₁₀Br₂O₂

SMILES:

Brc1c2c(oc(C)c2-c2ccccc2)cc(Br)c1O

InChI:

InChI=1/C15H10Br2O2/c1-8-12(9-5-3-2-4-6-9)13-11(19-8)7-10(16)15(18)14(13)17/h2-7,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0223 kcal/mol

Physical Properties
Molecular Weight: 382.051 g/mol	logS: -7.38881	SlogP: 5.63882	Reactive groups: 0

Topological Properties
Globularity: 0.0865716	Sterimol/B1: 2.45113	Sterimol/B2: 2.88336	Sterimol/B3: 3.76482
Sterimol/B4: 7.80941	Sterimol/L: 14.2216

Surface and Volume Properties
Accessible surface: 488.895	Positive charged surface: 209.528	Negative charged surface: 274.4	Volume: 273.875
Hydrophobic surface: 441.894	Hydrophilic surface: 47.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.