MMsINC Database Search


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MMsINC code: MMs00636527

Type: Neutral
Formula: C₂₁H₁₉BrO₆

SMILES:

Brc1cc2oc(C)c(c2cc1OCC(OCc1ccccc1)=O)C(OCC)=O

InChI:

InChI=1/C21H19BrO6/c1-3-25-21(24)20-13(2)28-17-10-16(22)18(9-15(17)20)26-12-19(23)27-11-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2479 kcal/mol

Physical Properties
Molecular Weight: 447.281 g/mol	logS: -7.16938	SlogP: 5.06902	Reactive groups: 1

Topological Properties
Globularity: 0.0456896	Sterimol/B1: 2.40291	Sterimol/B2: 2.49966	Sterimol/B3: 5.10092
Sterimol/B4: 11.9449	Sterimol/L: 18.2208

Surface and Volume Properties
Accessible surface: 718.474	Positive charged surface: 384.634	Negative charged surface: 328.14	Volume: 377
Hydrophobic surface: 604.429	Hydrophilic surface: 114.045

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.