MMsINC Database Search


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MMsINC code: MMs00690016

Type: Tautomer
Formula: C₁₈H₁₄BrNO₃

SMILES:

Brc1ccc(cc1)C\1NC(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C

InChI:

InChI=1/C18H14BrNO3/c1-10-2-4-12(5-3-10)16(21)14-15(20-18(23)17(14)22)11-6-8-13(19)9-7-11/h2-9,15,21H,1H3,(H,20,23)/b16-14-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4723 kcal/mol

Physical Properties
Molecular Weight: 372.218 g/mol	logS: -5.5329	SlogP: 3.56232	Reactive groups: 1

Topological Properties
Globularity: 0.213169	Sterimol/B1: 3.11583	Sterimol/B2: 3.98369	Sterimol/B3: 4.47743
Sterimol/B4: 7.58593	Sterimol/L: 13.6331

Surface and Volume Properties
Accessible surface: 526.113	Positive charged surface: 244.33	Negative charged surface: 281.783	Volume: 305.25
Hydrophobic surface: 375.775	Hydrophilic surface: 150.338

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00690014
CHEMBRIDGE-ZINC01219372