MMsINC Database Search


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MMsINC code: MMs01418389

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₄

SMILES:

Brc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H17BrN2O4/c1-12-9-14(19)7-8-15(12)21-16(22)10-20-17(23)11-25-18(24)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1122 kcal/mol

Physical Properties
Molecular Weight: 405.248 g/mol	logS: -5.18647	SlogP: 2.66922	Reactive groups: 0

Topological Properties
Globularity: 0.00752893	Sterimol/B1: 2.05972	Sterimol/B2: 2.24525	Sterimol/B3: 3.15983
Sterimol/B4: 6.7169	Sterimol/L: 22.1429

Surface and Volume Properties
Accessible surface: 656.064	Positive charged surface: 340.944	Negative charged surface: 315.121	Volume: 339.125
Hydrophobic surface: 527.234	Hydrophilic surface: 128.83

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.