MMsINC Database Search


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MMsINC code: MMs00861125

Type: Ionized
Formula: C₁₈H₁₃BrNO₂-

SMILES:

Brc1cc2c(nc(cc2C(=O)[O-])-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C18H14BrNO2/c1-10-3-4-12(7-11(10)2)17-9-15(18(21)22)14-8-13(19)5-6-16(14)20-17/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2036 kcal/mol

Physical Properties
Molecular Weight: 355.211 g/mol	logS: -6.63668	SlogP: 3.64464	Reactive groups: 0

Topological Properties
Globularity: 0.0242538	Sterimol/B1: 2.39433	Sterimol/B2: 3.34992	Sterimol/B3: 5.13663
Sterimol/B4: 5.29307	Sterimol/L: 16.5635

Surface and Volume Properties
Accessible surface: 559.018	Positive charged surface: 230.167	Negative charged surface: 318.339	Volume: 301.375
Hydrophobic surface: 457.013	Hydrophilic surface: 102.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00861124
CHEMDIV-ZINC00991224