MMsINC Database Search


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MMsINC code: MMs00745818

Type: Neutral
Formula: C₁₇H₁₉BrO₃

SMILES:

Brc1cc(ccc1OCCCOc1ccc(OC)cc1)C

InChI:

InChI=1/C17H19BrO3/c1-13-4-9-17(16(18)12-13)21-11-3-10-20-15-7-5-14(19-2)6-8-15/h4-9,12H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4723 kcal/mol

Physical Properties
Molecular Weight: 351.24 g/mol	logS: -5.09644	SlogP: 4.61402	Reactive groups: 0

Topological Properties
Globularity: 0.00776154	Sterimol/B1: 2.37721	Sterimol/B2: 2.47124	Sterimol/B3: 2.51202
Sterimol/B4: 6.93378	Sterimol/L: 19.4954

Surface and Volume Properties
Accessible surface: 605.565	Positive charged surface: 361.917	Negative charged surface: 243.648	Volume: 307
Hydrophobic surface: 587.72	Hydrophilic surface: 17.845

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.