MMsINC Database Search


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MMsINC code: MMs02329193

Type: Neutral
Formula: C₁₈H₁₅BrO₅

SMILES:

Brc1c2O\C(=C\c3ccc(OC)cc3)\C(=O)c2c(OC)cc1OC

InChI:

InChI=1/C18H15BrO5/c1-21-11-6-4-10(5-7-11)8-14-17(20)15-12(22-2)9-13(23-3)16(19)18(15)24-14/h4-9H,1-3H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.831 kcal/mol

Physical Properties
Molecular Weight: 391.217 g/mol	logS: -5.79002	SlogP: 4.0911	Reactive groups: 1

Topological Properties
Globularity: 0.0223258	Sterimol/B1: 2.54135	Sterimol/B2: 3.54463	Sterimol/B3: 4.35721
Sterimol/B4: 7.04662	Sterimol/L: 18.2894

Surface and Volume Properties
Accessible surface: 594.831	Positive charged surface: 392.504	Negative charged surface: 202.327	Volume: 316.5
Hydrophobic surface: 553.998	Hydrophilic surface: 40.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.