MMsINC Database Search


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MMsINC code: MMs02711251

Type: Neutral
Formula: C₁₆H₁₀Br₂O₄

SMILES:

Brc1cc(cc(Br)c1O)C=1Oc2c(cc(O)cc2)C(=O)C=1C

InChI:

InChI=1/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.917 kcal/mol

Physical Properties
Molecular Weight: 426.06 g/mol	logS: -6.02232	SlogP: 4.6291	Reactive groups: 1

Topological Properties
Globularity: 0.0500186	Sterimol/B1: 2.27104	Sterimol/B2: 3.40143	Sterimol/B3: 4.68379
Sterimol/B4: 7.4415	Sterimol/L: 15.3669

Surface and Volume Properties
Accessible surface: 543.829	Positive charged surface: 218.668	Negative charged surface: 325.161	Volume: 298.375
Hydrophobic surface: 419.482	Hydrophilic surface: 124.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.