MMsINC Database Search


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MMsINC code: MMs02990699

Type: Neutral
Formula: C₁₅H₁₄BrNO₄

SMILES:

Brc1cc(NC(=O)c2cc(OC)c(OC)cc2)ccc1O

InChI:

InChI=1/C15H14BrNO4/c1-20-13-6-3-9(7-14(13)21-2)15(19)17-10-4-5-12(18)11(16)8-10/h3-8,18H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7158 kcal/mol

Physical Properties
Molecular Weight: 352.184 g/mol	logS: -4.18407	SlogP: 3.4242	Reactive groups: 0

Topological Properties
Globularity: 0.0220796	Sterimol/B1: 2.08528	Sterimol/B2: 3.10563	Sterimol/B3: 3.20208
Sterimol/B4: 7.45182	Sterimol/L: 16.5783

Surface and Volume Properties
Accessible surface: 550.378	Positive charged surface: 327.29	Negative charged surface: 223.088	Volume: 283.125
Hydrophobic surface: 453.227	Hydrophilic surface: 97.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.