MMsINC Database Search


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MMsINC code: MMs00043243

Type: Ionized
Formula: C₁₂H₁₃BrNO₄-

SMILES:

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

InChI:

InChI=1/C12H14BrNO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0213 kcal/mol

Physical Properties
Molecular Weight: 315.143 g/mol	logS: -3.96566	SlogP: 2.1596	Reactive groups: 0

Topological Properties
Globularity: 0.0608702	Sterimol/B1: 2.37756	Sterimol/B2: 3.49996	Sterimol/B3: 4.92015
Sterimol/B4: 5.8801	Sterimol/L: 15.0351

Surface and Volume Properties
Accessible surface: 495.069	Positive charged surface: 231.492	Negative charged surface: 263.576	Volume: 252.375
Hydrophobic surface: 337.024	Hydrophilic surface: 158.045

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:

MMs00043242
APOLLO-ZINC00128432