MMsINC Database Search


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MMsINC code: MMs01832136

Type: Neutral
Formula: C₁₅H₁₂BrNO₄

SMILES:

Brc1oc(cc1)\C=C(\NC(=O)c1ccccc1)/C(OC)=O

InChI:

InChI=1/C15H12BrNO4/c1-20-15(19)12(9-11-7-8-13(16)21-11)17-14(18)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4239 kcal/mol

Physical Properties
Molecular Weight: 350.168 g/mol	logS: -5.43167	SlogP: 2.986	Reactive groups: 0

Topological Properties
Globularity: 0.0793104	Sterimol/B1: 2.22097	Sterimol/B2: 2.70011	Sterimol/B3: 3.75653
Sterimol/B4: 10.8804	Sterimol/L: 12.5083

Surface and Volume Properties
Accessible surface: 528.884	Positive charged surface: 274.965	Negative charged surface: 253.919	Volume: 282
Hydrophobic surface: 462.202	Hydrophilic surface: 66.682

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.