MMsINC Database Search


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MMsINC code: MMs01755824

Type: Neutral
Formula: C₁₇H₁₁BrO₄

SMILES:

Brc1cc2c(OC(=CC2=O)c2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C17H11BrO4/c18-11-2-4-14-12(8-11)13(19)9-16(22-14)10-1-3-15-17(7-10)21-6-5-20-15/h1-4,7-9H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9806 kcal/mol

Physical Properties
Molecular Weight: 359.175 g/mol	logS: -5.88848	SlogP: 3.8365	Reactive groups: 1

Topological Properties
Globularity: 0.00862333	Sterimol/B1: 2.73821	Sterimol/B2: 2.87026	Sterimol/B3: 2.9733
Sterimol/B4: 6.3016	Sterimol/L: 17.6295

Surface and Volume Properties
Accessible surface: 534.515	Positive charged surface: 271.7	Negative charged surface: 262.815	Volume: 281.125
Hydrophobic surface: 470.509	Hydrophilic surface: 64.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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.