MMsINC Database Search


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MMsINC code: MMs00636568

Type: Neutral
Formula: C₂₀H₁₇BrO₆

SMILES:

Brc1cc2oc(C)c(c2cc1OCC(=O)c1ccc(OC)cc1)C(OC)=O

InChI:

InChI=1/C20H17BrO6/c1-11-19(20(23)25-3)14-8-18(15(21)9-17(14)27-11)26-10-16(22)12-4-6-13(24-2)7-5-12/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.842 kcal/mol

Physical Properties
Molecular Weight: 433.254 g/mol	logS: -6.81573	SlogP: 4.56062	Reactive groups: 0

Topological Properties
Globularity: 0.014234	Sterimol/B1: 2.84579	Sterimol/B2: 3.40567	Sterimol/B3: 4.81476
Sterimol/B4: 8.59189	Sterimol/L: 17.4965

Surface and Volume Properties
Accessible surface: 674.137	Positive charged surface: 379.433	Negative charged surface: 289.168	Volume: 356.375
Hydrophobic surface: 580.362	Hydrophilic surface: 93.775

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.