MMsINC Database Search


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MMsINC code: MMs01858508

Type: Neutral
Formula: C₂₃H₂₃BrO₆

SMILES:

Brc1cc2oc(-c3ccccc3)c(c2cc1OCC(OC(C)(C)C)=O)C(OCC)=O

InChI:

InChI=1/C23H23BrO6/c1-5-27-22(26)20-15-11-18(28-13-19(25)30-23(2,3)4)16(24)12-17(15)29-21(20)14-9-7-6-8-10-14/h6-12H,5,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.043 kcal/mol

Physical Properties
Molecular Weight: 475.335 g/mol	logS: -8.4649	SlogP: 5.7595	Reactive groups: 1

Topological Properties
Globularity: 0.031127	Sterimol/B1: 2.16196	Sterimol/B2: 2.53228	Sterimol/B3: 4.97226
Sterimol/B4: 11.1825	Sterimol/L: 19.6187

Surface and Volume Properties
Accessible surface: 738.409	Positive charged surface: 409.049	Negative charged surface: 323.942	Volume: 405
Hydrophobic surface: 601.343	Hydrophilic surface: 137.066

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.