MMsINC Database Search


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MMsINC code: MMs01569933

Type: Neutral
Formula: C₁₇H₁₆BrNO₅

SMILES:

Brc1cc(C)c(NC(=O)COC(=O)c2cc(OC)ccc2O)cc1

InChI:

InChI=1/C17H16BrNO5/c1-10-7-11(18)3-5-14(10)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)=100.066 kcal/mol

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

Topological Properties
Globularity: 0.0157298	Sterimol/B1: 2.2369	Sterimol/B2: 3.37136	Sterimol/B3: 3.529
Sterimol/B4: 7.08916	Sterimol/L: 17.6708

Surface and Volume Properties
Accessible surface: 615.79	Positive charged surface: 348.798	Negative charged surface: 266.992	Volume: 320
Hydrophobic surface: 494.34	Hydrophilic surface: 121.45

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.