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MMsINC code: MMs03070417

Type: Ionized
Formula: C₂₀H₁₉BrNO₃-

SMILES:

Brc1ccc(cc1)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C20H20BrNO3/c1-2-3-10-25-15-8-9-18-16(11-15)17(12-19(23)24)20(22-18)13-4-6-14(21)7-5-13/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)=54.3397 kcal/mol

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

Topological Properties
Globularity: 0.0233195	Sterimol/B1: 2.99359	Sterimol/B2: 3.14336	Sterimol/B3: 4.95571
Sterimol/B4: 5.13017	Sterimol/L: 21.4941

Surface and Volume Properties
Accessible surface: 646.123	Positive charged surface: 333.854	Negative charged surface: 307.432	Volume: 350.75
Hydrophobic surface: 524.71	Hydrophilic surface: 121.413

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

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Parent related molecule:

MMs03070416
PUBCHEM-ZINC03752748