MMsINC Database Search


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MMsINC code: MMs01572003

Type: Neutral
Formula: C₁₇H₁₆BrNO₅

SMILES:

Brc1ccc(NC(=O)COC(=O)c2cc(OC)ccc2O)cc1C

InChI:

InChI=1/C17H16BrNO5/c1-10-7-11(3-5-14(10)18)19-16(21)9-24-17(22)13-8-12(23-2)4-6-15(13)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)=102.445 kcal/mol

Physical Properties
Molecular Weight: 394.221 g/mol	logS: -4.70233	SlogP: 3.26722	Reactive groups: 0

Topological Properties
Globularity: 0.0177347	Sterimol/B1: 2.24539	Sterimol/B2: 3.93695	Sterimol/B3: 4.75718
Sterimol/B4: 5.63113	Sterimol/L: 17.8007

Surface and Volume Properties
Accessible surface: 617.338	Positive charged surface: 358.106	Negative charged surface: 259.233	Volume: 320.875
Hydrophobic surface: 484.915	Hydrophilic surface: 132.423

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.