MMsINC Database Search


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MMsINC code: MMs01552543

Type: Neutral
Formula: C₁₇H₁₆BrNO₅

SMILES:

Brc1cc(C(OCC(=O)NCc2ccc(OC)cc2)=O)c(O)cc1

InChI:

InChI=1/C17H16BrNO5/c1-23-13-5-2-11(3-6-13)9-19-16(21)10-24-17(22)14-8-12(18)4-7-15(14)20/h2-8,20H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0778 kcal/mol

Physical Properties
Molecular Weight: 394.221 g/mol	logS: -4.4859	SlogP: 2.9029	Reactive groups: 0

Topological Properties
Globularity: 0.0293469	Sterimol/B1: 2.87432	Sterimol/B2: 3.34428	Sterimol/B3: 4.54916
Sterimol/B4: 6.46517	Sterimol/L: 20.508

Surface and Volume Properties
Accessible surface: 636.713	Positive charged surface: 361.498	Negative charged surface: 275.215	Volume: 322.5
Hydrophobic surface: 492.975	Hydrophilic surface: 143.738

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.