MMsINC Database Search


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MMsINC code: MMs01552509

Type: Neutral
Formula: C₁₆H₁₄BrNO₅

SMILES:

Brc1cc(C(OCC(=O)Nc2cc(OC)ccc2)=O)c(O)cc1

InChI:

InChI=1/C16H14BrNO5/c1-22-12-4-2-3-11(8-12)18-15(20)9-23-16(21)13-7-10(17)5-6-14(13)19/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.103 kcal/mol

Physical Properties
Molecular Weight: 380.194 g/mol	logS: -4.54186	SlogP: 2.9588	Reactive groups: 0

Topological Properties
Globularity: 0.0160824	Sterimol/B1: 2.10413	Sterimol/B2: 3.71161	Sterimol/B3: 4.04763
Sterimol/B4: 5.96295	Sterimol/L: 19.052

Surface and Volume Properties
Accessible surface: 594.859	Positive charged surface: 332.51	Negative charged surface: 262.349	Volume: 302.75
Hydrophobic surface: 463.243	Hydrophilic surface: 131.616

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.