MMsINC Database Search


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MMsINC code: MMs02332706

Type: Ionized
Formula: C₁₃H₁₅BrNO₃-

SMILES:

BrCC(=O)NCCCCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H16BrNO3/c14-9-12(16)15-8-2-1-3-10-4-6-11(7-5-10)13(17)18/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1968 kcal/mol

Physical Properties
Molecular Weight: 313.171 g/mol	logS: -3.63285	SlogP: 0.88387	Reactive groups: 1

Topological Properties
Globularity: 0.0479128	Sterimol/B1: 2.71252	Sterimol/B2: 2.90324	Sterimol/B3: 4.27629
Sterimol/B4: 4.85879	Sterimol/L: 17.788

Surface and Volume Properties
Accessible surface: 532.118	Positive charged surface: 265.388	Negative charged surface: 266.731	Volume: 260.75
Hydrophobic surface: 301.318	Hydrophilic surface: 230.8

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

search links for this molecule:

Parent related molecule:

MMs02332705
NCID-ZINC01703694