MMsINC Database Search


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MMsINC code: MMs00745075

Type: Ionized
Formula: C₁₂H₁₃BrNO₃-

SMILES:

Brc1cc(C(=O)[O-])c(NC(=O)CCCC)cc1

InChI:

InChI=1/C12H14BrNO3/c1-2-3-4-11(15)14-10-6-5-8(13)7-9(10)12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1364 kcal/mol

Physical Properties
Molecular Weight: 299.144 g/mol	logS: -4.14678	SlogP: 1.9413	Reactive groups: 0

Topological Properties
Globularity: 0.0153034	Sterimol/B1: 2.37201	Sterimol/B2: 2.3747	Sterimol/B3: 3.99509
Sterimol/B4: 5.38056	Sterimol/L: 16.6228

Surface and Volume Properties
Accessible surface: 488.668	Positive charged surface: 238.012	Negative charged surface: 250.655	Volume: 245
Hydrophobic surface: 356.163	Hydrophilic surface: 132.505

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:

MMs00745074
CHEMBRIDGE-ZINC02983338