MMsINC Database Search


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MMsINC code: MMs01924071

Type: Neutral
Formula: C₂₀H₁₇BrO₃

SMILES:

Brc1cc(ccc1)\C=C/1\Oc2c(ccc(OCC=C(C)C)c2)C\1=O

InChI:

InChI=1/C20H17BrO3/c1-13(2)8-9-23-16-6-7-17-18(12-16)24-19(20(17)22)11-14-4-3-5-15(21)10-14/h3-8,10-12H,9H2,1-2H3/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.914 kcal/mol

Physical Properties
Molecular Weight: 385.257 g/mol	logS: -6.84629	SlogP: 5.4103	Reactive groups: 1

Topological Properties
Globularity: 0.0145295	Sterimol/B1: 2.25172	Sterimol/B2: 3.86646	Sterimol/B3: 5.01174
Sterimol/B4: 5.13792	Sterimol/L: 20.5759

Surface and Volume Properties
Accessible surface: 627.436	Positive charged surface: 312.443	Negative charged surface: 314.993	Volume: 334.125
Hydrophobic surface: 557.108	Hydrophilic surface: 70.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.