MMsINC Database Search


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MMsINC code: MMs02719056

Type: Neutral
Formula: C₁₄H₁₀Br₂O₃

SMILES:

Brc1ccc(Br)cc1C(Oc1ccc(OC)cc1)=O

InChI:

InChI=1/C14H10Br2O3/c1-18-10-3-5-11(6-4-10)19-14(17)12-8-9(15)2-7-13(12)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.632 kcal/mol

Physical Properties
Molecular Weight: 386.039 g/mol	logS: -5.7301	SlogP: 4.4394	Reactive groups: 0

Topological Properties
Globularity: 0.0508212	Sterimol/B1: 2.91303	Sterimol/B2: 3.99657	Sterimol/B3: 4.90357
Sterimol/B4: 5.10393	Sterimol/L: 16.3072

Surface and Volume Properties
Accessible surface: 530.299	Positive charged surface: 233.066	Negative charged surface: 297.233	Volume: 274.625
Hydrophobic surface: 503.882	Hydrophilic surface: 26.417

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.