MMsINC Database Search


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MMsINC code: MMs00636604

Type: Neutral
Formula: C₁₇H₁₉BrO₆

SMILES:

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

InChI:

InChI=1/C17H19BrO6/c1-9-15(16(20)21-5)10-6-13(11(18)7-12(10)23-9)22-8-14(19)24-17(2,3)4/h6-7H,8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2548 kcal/mol

Physical Properties
Molecular Weight: 399.237 g/mol	logS: -6.0559	SlogP: 4.01082	Reactive groups: 1

Topological Properties
Globularity: 0.035745	Sterimol/B1: 3.42036	Sterimol/B2: 3.79925	Sterimol/B3: 5.93951
Sterimol/B4: 6.63479	Sterimol/L: 16.7328

Surface and Volume Properties
Accessible surface: 640.812	Positive charged surface: 369.623	Negative charged surface: 265.654	Volume: 331.125
Hydrophobic surface: 514.969	Hydrophilic surface: 125.843

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.