MMsINC Database Search


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MMsINC code: MMs00774659

Type: Neutral
Formula: C₁₇H₁₄BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C/c1occc1)\C(OCC=C)=O

InChI:

InChI=1/C17H14BrNO4/c1-2-9-23-17(21)15(11-14-4-3-10-22-14)19-16(20)12-5-7-13(18)8-6-12/h2-8,10-11H,1,9H2,(H,19,20)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.319 kcal/mol

Physical Properties
Molecular Weight: 376.206 g/mol	logS: -5.61664	SlogP: 3.5422	Reactive groups: 0

Topological Properties
Globularity: 0.0337297	Sterimol/B1: 2.18946	Sterimol/B2: 2.54576	Sterimol/B3: 4.15761
Sterimol/B4: 9.92633	Sterimol/L: 17.1751

Surface and Volume Properties
Accessible surface: 595.863	Positive charged surface: 266.024	Negative charged surface: 329.839	Volume: 313.125
Hydrophobic surface: 482.577	Hydrophilic surface: 113.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.