MMsINC Database Search


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MMsINC code: MMs00856213

Type: Neutral
Formula: C₁₉H₁₇BrO₄

SMILES:

Brc1ccc(cc1)COc1cc2c(oc(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C19H17BrO4/c1-3-22-19(21)18-12(2)24-17-9-8-15(10-16(17)18)23-11-13-4-6-14(20)7-5-13/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0166 kcal/mol

Physical Properties
Molecular Weight: 389.245 g/mol	logS: -6.76121	SlogP: 5.52582	Reactive groups: 0

Topological Properties
Globularity: 0.0520083	Sterimol/B1: 2.41804	Sterimol/B2: 2.82003	Sterimol/B3: 4.50545
Sterimol/B4: 9.15298	Sterimol/L: 17.2991

Surface and Volume Properties
Accessible surface: 639.485	Positive charged surface: 322.088	Negative charged surface: 311.644	Volume: 331.875
Hydrophobic surface: 563.613	Hydrophilic surface: 75.872

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.