MMsINC Database Search


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MMsINC code: MMs00844664

Type: Ionized
Formula: C₁₁H₁₁BrNO₄-

SMILES:

Brc1cc(ccc1OC)C(CC(=O)N)C(=O)[O-]

InChI:

InChI=1/C11H12BrNO4/c1-17-9-3-2-6(4-8(9)12)7(11(15)16)5-10(13)14/h2-4,7H,5H2,1H3,(H2,13,14)(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0977 kcal/mol

Physical Properties
Molecular Weight: 301.116 g/mol	logS: -2.85201	SlogP: 0.1666	Reactive groups: 0

Topological Properties
Globularity: 0.0851155	Sterimol/B1: 3.31698	Sterimol/B2: 3.32397	Sterimol/B3: 4.62109
Sterimol/B4: 5.67523	Sterimol/L: 14.3202

Surface and Volume Properties
Accessible surface: 456.855	Positive charged surface: 232.6	Negative charged surface: 224.255	Volume: 230.25
Hydrophobic surface: 292.274	Hydrophilic surface: 164.581

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

MMs00844663
CHEMDIV-ZINC00227105