MMsINC Database Search


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MMsINC code: MMs00018181

Type: Neutral
Formula: C₂₀H₈Br₄O₅

SMILES:

Brc1c2Oc3c(cc(Br)c(O)c3Br)C3(OC(=O)c4c3cccc4)c2cc(Br)c1O

InChI:

InChI=1/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.149 kcal/mol

Physical Properties
Molecular Weight: 647.895 g/mol	logS: -9.61142	SlogP: 7.0273	Reactive groups: 0

Topological Properties
Globularity: 0.252871	Sterimol/B1: 2.44862	Sterimol/B2: 3.35137	Sterimol/B3: 6.04413
Sterimol/B4: 10.4897	Sterimol/L: 14.7456

Surface and Volume Properties
Accessible surface: 651.733	Positive charged surface: 178.026	Negative charged surface: 473.707	Volume: 398.375
Hydrophobic surface: 529.641	Hydrophilic surface: 122.092

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.