MMsINC Database Search


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MMsINC code: MMs00855761

Type: Neutral
Formula: C₁₇H₁₉BrO₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6467 kcal/mol

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

Topological Properties
Globularity: 0.0341004	Sterimol/B1: 3.17732	Sterimol/B2: 3.87409	Sterimol/B3: 3.90413
Sterimol/B4: 9.40661	Sterimol/L: 16.23

Surface and Volume Properties
Accessible surface: 644.26	Positive charged surface: 356.187	Negative charged surface: 282.509	Volume: 333.25
Hydrophobic surface: 495.809	Hydrophilic surface: 148.451

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.