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MMsINC code: MMs02906206

Type: Neutral
Formula: C₁₄H₁₈BrNO₃

SMILES:

Brc1cc(OC)c(OC)cc1CCC(=O)NCC=C

InChI:

InChI=1/C14H18BrNO3/c1-4-7-16-14(17)6-5-10-8-12(18-2)13(19-3)9-11(10)15/h4,8-9H,1,5-7H2,2-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3003 kcal/mol

Physical Properties
Molecular Weight: 328.206 g/mol	logS: -3.16178	SlogP: 2.70107	Reactive groups: 0

Topological Properties
Globularity: 0.0496881	Sterimol/B1: 2.21684	Sterimol/B2: 2.93275	Sterimol/B3: 3.9595
Sterimol/B4: 8.0636	Sterimol/L: 17.129

Surface and Volume Properties
Accessible surface: 557.357	Positive charged surface: 363.036	Negative charged surface: 194.32	Volume: 282
Hydrophobic surface: 434.31	Hydrophilic surface: 123.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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.