MMsINC Database Search


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MMsINC code: MMs02565129

Type: Neutral
Formula: C₂₂H₁₂Br₂O₄

SMILES:

Brc1cc(ccc1)C=1Oc2c(cc(OC(=O)c3cc(Br)ccc3)cc2)C(=O)C=1

InChI:

InChI=1/C22H12Br2O4/c23-15-5-1-3-13(9-15)21-12-19(25)18-11-17(7-8-20(18)28-21)27-22(26)14-4-2-6-16(24)10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.66 kcal/mol

Physical Properties
Molecular Weight: 500.142 g/mol	logS: -8.84333	SlogP: 6.047	Reactive groups: 1

Topological Properties
Globularity: 0.0266012	Sterimol/B1: 3.17519	Sterimol/B2: 3.1842	Sterimol/B3: 5.0538
Sterimol/B4: 6.02299	Sterimol/L: 20.581

Surface and Volume Properties
Accessible surface: 685.469	Positive charged surface: 255.951	Negative charged surface: 429.518	Volume: 374
Hydrophobic surface: 609.413	Hydrophilic surface: 76.056

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: 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.