MMsINC Database Search


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MMsINC code: MMs00266974

Type: Ionized
Formula: C₁₃H₁₅BrNO₃-

SMILES:

Brc1cc(ccc1)C(=O)NC(CCCC)C(=O)[O-]

InChI:

InChI=1/C13H16BrNO3/c1-2-3-7-11(13(17)18)15-12(16)9-5-4-6-10(14)8-9/h4-6,8,11H,2-3,7H2,1H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8954 kcal/mol

Physical Properties
Molecular Weight: 313.171 g/mol	logS: -4.43711	SlogP: 1.4876	Reactive groups: 0

Topological Properties
Globularity: 0.139732	Sterimol/B1: 2.06704	Sterimol/B2: 3.99661	Sterimol/B3: 5.18068
Sterimol/B4: 8.25768	Sterimol/L: 13.2938

Surface and Volume Properties
Accessible surface: 514.727	Positive charged surface: 247.394	Negative charged surface: 267.333	Volume: 263.125
Hydrophobic surface: 378.889	Hydrophilic surface: 135.838

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

search links for this molecule:

Parent related molecule:

MMs00266973
ASINEX-ZINC02271163