MMsINC Database Search


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MMsINC code: MMs00538323

Type: Neutral
Formula: C₁₅H₂₀BrNO₄

SMILES:

Brc1cc(ccc1O)CC(NC(=O)CC(OCC)=O)(C)C

InChI:

InChI=1/C15H20BrNO4/c1-4-21-14(20)8-13(19)17-15(2,3)9-10-5-6-12(18)11(16)7-10/h5-7,18H,4,8-9H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4469 kcal/mol

Physical Properties
Molecular Weight: 358.232 g/mol	logS: -3.59264	SlogP: 2.54517	Reactive groups: 1

Topological Properties
Globularity: 0.0488574	Sterimol/B1: 2.8939	Sterimol/B2: 3.63313	Sterimol/B3: 3.73402
Sterimol/B4: 4.95082	Sterimol/L: 18.9783

Surface and Volume Properties
Accessible surface: 572.877	Positive charged surface: 340.245	Negative charged surface: 232.632	Volume: 303.5
Hydrophobic surface: 414.065	Hydrophilic surface: 158.812

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.