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MMsINC code: MMs03070446

Type: Ionized
Formula: C₂₀H₁₉BrNO₃-

SMILES:

Brc1ccccc1-c1[nH]c2c(cc(OCCCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C20H20BrNO3/c1-2-3-10-25-13-8-9-18-15(11-13)16(12-19(23)24)20(22-18)14-6-4-5-7-17(14)21/h4-9,11,22H,2-3,10,12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5282 kcal/mol

Physical Properties
Molecular Weight: 401.28 g/mol	logS: -6.54625	SlogP: 4.06867	Reactive groups: 0

Topological Properties
Globularity: 0.0293346	Sterimol/B1: 3.20985	Sterimol/B2: 4.0938	Sterimol/B3: 4.9417
Sterimol/B4: 5.12781	Sterimol/L: 20.0159

Surface and Volume Properties
Accessible surface: 637.552	Positive charged surface: 343.107	Negative charged surface: 290.162	Volume: 349.25
Hydrophobic surface: 521.34	Hydrophilic surface: 116.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03070445
PUBCHEM-ZINC03752800