MMsINC Database Search


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MMsINC code: MMs03068235

Type: Ionized
Formula: C₂₀H₁₉BrNO₂-

SMILES:

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

InChI:

InChI=1/C20H20BrNO2/c1-20(2,3)13-7-8-17-15(10-13)16(11-18(23)24)19(22-17)12-5-4-6-14(21)9-12/h4-10,22H,11H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9951 kcal/mol

Physical Properties
Molecular Weight: 385.281 g/mol	logS: -7.47125	SlogP: 4.18727	Reactive groups: 0

Topological Properties
Globularity: 0.0605399	Sterimol/B1: 3.13215	Sterimol/B2: 3.71572	Sterimol/B3: 4.03689
Sterimol/B4: 6.36512	Sterimol/L: 16.5233

Surface and Volume Properties
Accessible surface: 595.84	Positive charged surface: 289.374	Negative charged surface: 302.351	Volume: 342.5
Hydrophobic surface: 459.877	Hydrophilic surface: 135.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03068234
PUBCHEM-ZINC03746129