MMsINC Database Search


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MMsINC code: MMs03198787

Type: Ionized
Formula: C₁₇H₁₃BrNO₃-

SMILES:

Brc1cc(C(=O)[O-])c(NC(=O)\C=C(\C)/c2ccccc2)cc1

InChI:

InChI=1/C17H14BrNO3/c1-11(12-5-3-2-4-6-12)9-16(20)19-15-8-7-13(18)10-14(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)/p-1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9759 kcal/mol

Physical Properties
Molecular Weight: 359.199 g/mol	logS: -5.51133	SlogP: 2.8546	Reactive groups: 0

Topological Properties
Globularity: 0.0499964	Sterimol/B1: 2.09218	Sterimol/B2: 3.2422	Sterimol/B3: 4.06126
Sterimol/B4: 7.72961	Sterimol/L: 17.9045

Surface and Volume Properties
Accessible surface: 563.483	Positive charged surface: 247.136	Negative charged surface: 316.347	Volume: 299.625
Hydrophobic surface: 457.109	Hydrophilic surface: 106.374

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:

MMs03198786
PUBCHEM-ZINC05093039