MMsINC Database Search


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MMsINC code: MMs01455236

Type: Neutral
Formula: C₁₆H₁₄BrNO₄

SMILES:

Brc1cc(NC(=O)COC(=O)c2cccc(C)c2O)ccc1

InChI:

InChI=1/C16H14BrNO4/c1-10-4-2-7-13(15(10)20)16(21)22-9-14(19)18-12-6-3-5-11(17)8-12/h2-8,20H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9092 kcal/mol

Physical Properties
Molecular Weight: 364.195 g/mol	logS: -4.65195	SlogP: 3.25862	Reactive groups: 0

Topological Properties
Globularity: 0.0129436	Sterimol/B1: 2.77023	Sterimol/B2: 3.45413	Sterimol/B3: 3.53909
Sterimol/B4: 5.05923	Sterimol/L: 19.1085

Surface and Volume Properties
Accessible surface: 579.649	Positive charged surface: 296.477	Negative charged surface: 283.172	Volume: 296.625
Hydrophobic surface: 464.884	Hydrophilic surface: 114.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.