MMsINC Database Search


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MMsINC code: MMs02379840

Type: Neutral
Formula: C₁₄H₈Br₂O₃

SMILES:

Brc1cc(cc(Br)c1O)C1OC(=O)c2c1cccc2

InChI:

InChI=1/C14H8Br2O3/c15-10-5-7(6-11(16)12(10)17)13-8-3-1-2-4-9(8)14(18)19-13/h1-6,13,17H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6739 kcal/mol

Physical Properties
Molecular Weight: 384.023 g/mol	logS: -5.47574	SlogP: 4.2725	Reactive groups: 0

Topological Properties
Globularity: 0.15388	Sterimol/B1: 2.81133	Sterimol/B2: 3.6149	Sterimol/B3: 4.61785
Sterimol/B4: 6.51496	Sterimol/L: 12.6995

Surface and Volume Properties
Accessible surface: 497.096	Positive charged surface: 168.016	Negative charged surface: 329.08	Volume: 263.875
Hydrophobic surface: 394.333	Hydrophilic surface: 102.763

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.