MMsINC Database Search


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MMsINC code: MMs00001246

Type: Ionized
Formula: C₁₀H₁₁BrNO₄-

SMILES:

Brc1cc(OC)c(OC)cc1C(N)C(=O)[O-]

InChI:

InChI=1/C10H12BrNO4/c1-15-7-3-5(9(12)10(13)14)6(11)4-8(7)16-2/h3-4,9H,12H2,1-2H3,(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9772 kcal/mol

Physical Properties
Molecular Weight: 289.105 g/mol	logS: -2.49724	SlogP: 0.3115	Reactive groups: 0

Topological Properties
Globularity: 0.0820102	Sterimol/B1: 2.42419	Sterimol/B2: 3.33591	Sterimol/B3: 3.94653
Sterimol/B4: 9.04105	Sterimol/L: 12.0625

Surface and Volume Properties
Accessible surface: 447.359	Positive charged surface: 257.563	Negative charged surface: 189.796	Volume: 222.5
Hydrophobic surface: 304.576	Hydrophilic surface: 142.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00001245
ACDBLOCKS-ZINC03676794