MMsINC Database Search


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MMsINC code: MMs00833515

Type: Ionized
Formula: C₁₂H₁₃BrNO₃-

SMILES:

Brc1ccccc1C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C12H14BrNO3/c1-7(2)10(12(16)17)14-11(15)8-5-3-4-6-9(8)13/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4025 kcal/mol

Physical Properties
Molecular Weight: 299.144 g/mol	logS: -3.60844	SlogP: 0.9534	Reactive groups: 0

Topological Properties
Globularity: 0.168294	Sterimol/B1: 2.57098	Sterimol/B2: 4.06443	Sterimol/B3: 4.2646
Sterimol/B4: 6.74784	Sterimol/L: 12.131

Surface and Volume Properties
Accessible surface: 463.649	Positive charged surface: 205.551	Negative charged surface: 258.098	Volume: 245.5
Hydrophobic surface: 329.683	Hydrophilic surface: 133.966

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:

MMs00833514
CHEMDIV-ZINC00114217