MMsINC Database Search


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MMsINC code: MMs01755540

Type: Neutral
Formula: C₂₁H₁₉BrO₆

SMILES:

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

InChI:

InChI=1/C21H19BrO6/c1-4-26-21(24)20-12(2)28-18-10-16(22)19(9-15(18)20)27-11-17(23)13-5-7-14(25-3)8-6-13/h5-10H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.7 kcal/mol

Physical Properties
Molecular Weight: 447.281 g/mol	logS: -7.14294	SlogP: 4.95072	Reactive groups: 0

Topological Properties
Globularity: 0.0303646	Sterimol/B1: 2.14332	Sterimol/B2: 2.48266	Sterimol/B3: 4.91705
Sterimol/B4: 12.0367	Sterimol/L: 17.3242

Surface and Volume Properties
Accessible surface: 698.526	Positive charged surface: 383.27	Negative charged surface: 309.503	Volume: 373.5
Hydrophobic surface: 585.521	Hydrophilic surface: 113.005

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.