MMsINC Database Search


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MMsINC code: MMs02087557

Type: Neutral
Formula: C₁₆H₂₃BrN₂O₄

SMILES:

Brc1ccccc1NC(=O)CC(NCCCOC(C)C)C(O)=O

InChI:

InChI=1/C16H23BrN2O4/c1-11(2)23-9-5-8-18-14(16(21)22)10-15(20)19-13-7-4-3-6-12(13)17/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3568 kcal/mol

Physical Properties
Molecular Weight: 387.274 g/mol	logS: -3.32089	SlogP: 2.6356	Reactive groups: 0

Topological Properties
Globularity: 0.0470388	Sterimol/B1: 3.6909	Sterimol/B2: 4.49073	Sterimol/B3: 5.41974
Sterimol/B4: 7.33894	Sterimol/L: 17.2559

Surface and Volume Properties
Accessible surface: 649.683	Positive charged surface: 388.122	Negative charged surface: 261.561	Volume: 333
Hydrophobic surface: 484.122	Hydrophilic surface: 165.561

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.