MMsINC Database Search


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MMsINC code: MMs01311509

Type: Neutral
Formula: C₁₈H₁₂BrNO₅

SMILES:

Brc1cc(NC(=O)COC(=O)C=2Oc3c(cccc3)C(=O)C=2)ccc1

InChI:

InChI=1/C18H12BrNO5/c19-11-4-3-5-12(8-11)20-17(22)10-24-18(23)16-9-14(21)13-6-1-2-7-15(13)25-16/h1-9H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.489 kcal/mol

Physical Properties
Molecular Weight: 402.2 g/mol	logS: -6.27558	SlogP: 3.09	Reactive groups: 1

Topological Properties
Globularity: 0.0105044	Sterimol/B1: 2.58793	Sterimol/B2: 3.56231	Sterimol/B3: 3.90656
Sterimol/B4: 6.86136	Sterimol/L: 17.8891

Surface and Volume Properties
Accessible surface: 617.087	Positive charged surface: 289.128	Negative charged surface: 327.959	Volume: 317.875
Hydrophobic surface: 483.794	Hydrophilic surface: 133.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.