MMsINC Database Search


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MMsINC code: MMs00690015

Type: Tautomer
Formula: C₁₈H₁₄BrNO₃

SMILES:

Brc1ccc(cc1)C1NC(=O)C(O)=C1C(=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/h2-9,15,22H,1H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2088 kcal/mol

Physical Properties
Molecular Weight: 372.218 g/mol	logS: -5.5329	SlogP: 3.71892	Reactive groups: 1

Topological Properties
Globularity: 0.139152	Sterimol/B1: 2.91031	Sterimol/B2: 4.77552	Sterimol/B3: 5.75226
Sterimol/B4: 6.32128	Sterimol/L: 14.4841

Surface and Volume Properties
Accessible surface: 564.298	Positive charged surface: 257.301	Negative charged surface: 306.996	Volume: 308.875
Hydrophobic surface: 418.91	Hydrophilic surface: 145.388

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

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Parent related molecule:

MMs00690014
CHEMBRIDGE-ZINC01219372