MMsINC Database Search


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MMsINC code: MMs01932730

Type: Neutral
Formula: C₂₁H₁₉BrO₄

SMILES:

Brc1cc(\C=C/2\Oc3c(ccc(OCC=C(C)C)c3)C\2=O)c(OC)cc1

InChI:

InChI=1/C21H19BrO4/c1-13(2)8-9-25-16-5-6-17-19(12-16)26-20(21(17)23)11-14-10-15(22)4-7-18(14)24-3/h4-8,10-12H,9H2,1-3H3/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.223 kcal/mol

Physical Properties
Molecular Weight: 415.283 g/mol	logS: -6.89667	SlogP: 5.4189	Reactive groups: 1

Topological Properties
Globularity: 0.0174776	Sterimol/B1: 2.22232	Sterimol/B2: 3.94381	Sterimol/B3: 4.61618
Sterimol/B4: 6.98794	Sterimol/L: 19.8701

Surface and Volume Properties
Accessible surface: 665.253	Positive charged surface: 370.708	Negative charged surface: 294.545	Volume: 357.5
Hydrophobic surface: 588.103	Hydrophilic surface: 77.15

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: 1

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Ions/Tautomers related molecules: no related molecules available.