MMsINC Database Search


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MMsINC code: MMs02847841

Type: Ionized
Formula: C₁₇H₂₃BrNO₄+

SMILES:

Brc1cc2c(oc(C(OCC[NH+](CC)CC)=O)c2C)cc1OC

InChI:

InChI=1/C17H22BrNO4/c1-5-19(6-2)7-8-22-17(20)16-11(3)12-9-13(18)15(21-4)10-14(12)23-16/h9-10H,5-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9885 kcal/mol

Physical Properties
Molecular Weight: 385.278 g/mol	logS: -5.19402	SlogP: 2.59382	Reactive groups: 0

Topological Properties
Globularity: 0.0633497	Sterimol/B1: 2.51651	Sterimol/B2: 4.94666	Sterimol/B3: 5.94398
Sterimol/B4: 5.9996	Sterimol/L: 16.2966

Surface and Volume Properties
Accessible surface: 623	Positive charged surface: 407.875	Negative charged surface: 209.857	Volume: 340.75
Hydrophobic surface: 526.131	Hydrophilic surface: 96.869

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02847840
PUBCHEM-ZINC02008649