MMsINC Database Search


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MMsINC code: MMs00734162

Type: Neutral
Formula: C₁₇H₁₂BrNO₅

SMILES:

Brc1cc(C=2OC(=O)c3cc(OC(=O)C)ccc3N=2)c(OC)cc1

InChI:

InChI=1/C17H12BrNO5/c1-9(20)23-11-4-5-14-12(8-11)17(21)24-16(19-14)13-7-10(18)3-6-15(13)22-2/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.142 kcal/mol

Physical Properties
Molecular Weight: 390.189 g/mol	logS: -6.00945	SlogP: 3.6317	Reactive groups: 0

Topological Properties
Globularity: 0.0171434	Sterimol/B1: 2.86173	Sterimol/B2: 3.25915	Sterimol/B3: 5.19147
Sterimol/B4: 5.55728	Sterimol/L: 17.1312

Surface and Volume Properties
Accessible surface: 575.26	Positive charged surface: 298.987	Negative charged surface: 276.273	Volume: 307.5
Hydrophobic surface: 463.163	Hydrophilic surface: 112.097

Pharmacophoric Properties
Hydrogen bond donors: 0	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.