MMsINC Database Search


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MMsINC code: MMs01572066

Type: Neutral
Formula: C₁₇H₁₆BrNO₅

SMILES:

Brc1cc(ccc1NC(=O)COC(=O)c1cc(OC)ccc1O)C

InChI:

InChI=1/C17H16BrNO5/c1-10-3-5-14(13(18)7-10)19-16(21)9-24-17(22)12-8-11(23-2)4-6-15(12)20/h3-8,20H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.821 kcal/mol

Physical Properties
Molecular Weight: 394.221 g/mol	logS: -5.01578	SlogP: 3.26722	Reactive groups: 0

Topological Properties
Globularity: 0.0118918	Sterimol/B1: 2.53834	Sterimol/B2: 3.45675	Sterimol/B3: 3.88948
Sterimol/B4: 6.91325	Sterimol/L: 17.649

Surface and Volume Properties
Accessible surface: 619.378	Positive charged surface: 353.473	Negative charged surface: 265.905	Volume: 321.75
Hydrophobic surface: 497.18	Hydrophilic surface: 122.198

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.