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MMsINC code: MMs03070415

Type: Ionized
Formula: C₂₀H₁₉BrNO₃-

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1668 kcal/mol

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

Topological Properties
Globularity: 0.0245455	Sterimol/B1: 3.13357	Sterimol/B2: 3.64402	Sterimol/B3: 4.99783
Sterimol/B4: 5.21775	Sterimol/L: 20.0167

Surface and Volume Properties
Accessible surface: 645.732	Positive charged surface: 335.554	Negative charged surface: 305.898	Volume: 351.5
Hydrophobic surface: 523.696	Hydrophilic surface: 122.036

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:

MMs03070414
PUBCHEM-ZINC03752747