MMsINC Database Search


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MMsINC code: MMs01645184

Type: Neutral
Formula: C₁₈H₁₇BrO₃

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C18H17BrO3/c1-3-22-17-11-5-13(12-18(17)21-2)4-10-16(20)14-6-8-15(19)9-7-14/h4-12H,3H2,1-2H3/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2509 kcal/mol

Physical Properties
Molecular Weight: 361.235 g/mol	logS: -5.48187	SlogP: 4.7525	Reactive groups: 1

Topological Properties
Globularity: 0.00641435	Sterimol/B1: 2.37679	Sterimol/B2: 2.38057	Sterimol/B3: 2.57195
Sterimol/B4: 7.98688	Sterimol/L: 18.1481

Surface and Volume Properties
Accessible surface: 599.942	Positive charged surface: 320.341	Negative charged surface: 279.601	Volume: 315.375
Hydrophobic surface: 527.302	Hydrophilic surface: 72.64

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.