MMsINC Database Search


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MMsINC code: MMs00745497

Type: Neutral
Formula: C₁₈H₂₁BrO₃

SMILES:

Brc1cc(ccc1OCCCOc1ccc(OCC)cc1)C

InChI:

InChI=1/C18H21BrO3/c1-3-20-15-6-8-16(9-7-15)21-11-4-12-22-18-10-5-14(2)13-17(18)19/h5-10,13H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3012 kcal/mol

Physical Properties
Molecular Weight: 365.267 g/mol	logS: -5.42365	SlogP: 5.00412	Reactive groups: 0

Topological Properties
Globularity: 0.00754611	Sterimol/B1: 2.38011	Sterimol/B2: 2.50919	Sterimol/B3: 2.56906
Sterimol/B4: 7.0639	Sterimol/L: 20.4601

Surface and Volume Properties
Accessible surface: 643.24	Positive charged surface: 377.636	Negative charged surface: 265.604	Volume: 326.75
Hydrophobic surface: 605.936	Hydrophilic surface: 37.304

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.