MMsINC Database Search


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MMsINC code: MMs00698570

Type: Neutral
Formula: C₁₈H₂₁BrO₅

SMILES:

Brc1cc2oc(C)c(c2cc1OCC=C(C)C)C(OCCOC)=O

InChI:

InChI=1/C18H21BrO5/c1-11(2)5-6-22-16-9-13-15(10-14(16)19)24-12(3)17(13)18(20)23-8-7-21-4/h5,9-10H,6-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3942 kcal/mol

Physical Properties
Molecular Weight: 397.265 g/mol	logS: -5.96577	SlogP: 4.65192	Reactive groups: 0

Topological Properties
Globularity: 0.08803	Sterimol/B1: 3.08824	Sterimol/B2: 3.61543	Sterimol/B3: 5.02476
Sterimol/B4: 8.32242	Sterimol/L: 16.5291

Surface and Volume Properties
Accessible surface: 672.72	Positive charged surface: 408.73	Negative charged surface: 258.912	Volume: 343.375
Hydrophobic surface: 601.716	Hydrophilic surface: 71.004

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.