MMsINC Database Search


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MMsINC code: MMs02617456

Type: Neutral
Formula: C₁₇H₂₃BrN₂O₄

SMILES:

Brc1cc(ccc1)C(N1CCN(CC1)C(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C17H23BrN2O4/c1-17(2,3)24-16(23)20-9-7-19(8-10-20)14(15(21)22)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10H2,1-3H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9155 kcal/mol

Physical Properties
Molecular Weight: 399.285 g/mol	logS: -3.61643	SlogP: 3.223	Reactive groups: 0

Topological Properties
Globularity: 0.0819392	Sterimol/B1: 2.15446	Sterimol/B2: 4.12752	Sterimol/B3: 5.91516
Sterimol/B4: 6.42214	Sterimol/L: 16.3326

Surface and Volume Properties
Accessible surface: 615.623	Positive charged surface: 374.413	Negative charged surface: 241.21	Volume: 340.875
Hydrophobic surface: 468.124	Hydrophilic surface: 147.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.