MMsINC Database Search


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MMsINC code: MMs03362121

Type: Ionized
Formula: C₁₂H₁₁NO₅-2

SMILES:

O=C([O-])c1ccccc1NC(=O)C(CC(=O)[O-])C

InChI:

InChI=1/C12H13NO5/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12(17)18/h2-5,7H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4874 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.03872	SlogP: -1.2353	Reactive groups: 0

Topological Properties
Globularity: 0.05354	Sterimol/B1: 2.31245	Sterimol/B2: 4.21469	Sterimol/B3: 4.3336
Sterimol/B4: 5.08309	Sterimol/L: 14.4454

Surface and Volume Properties
Accessible surface: 439.365	Positive charged surface: 206.908	Negative charged surface: 232.457	Volume: 220
Hydrophobic surface: 230.365	Hydrophilic surface: 209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs03362120
PUBCHEM-ZINC05729972