MMsINC Database Search


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MMsINC code: MMs01976089

Type: Ionized
Formula: C₁₃H₁₂NO₄-

SMILES:

O=C1N(C(CC)C)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C13H13NO4/c1-3-7(2)14-11(15)9-5-4-8(13(17)18)6-10(9)12(14)16/h4-7H,3H2,1-2H3,(H,17,18)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1828 kcal/mol

Physical Properties
Molecular Weight: 246.242 g/mol	logS: -3.02077	SlogP: 0.4446	Reactive groups: 0

Topological Properties
Globularity: 0.141444	Sterimol/B1: 2.37171	Sterimol/B2: 2.43845	Sterimol/B3: 5.32874
Sterimol/B4: 5.55685	Sterimol/L: 13.532

Surface and Volume Properties
Accessible surface: 443.811	Positive charged surface: 231.287	Negative charged surface: 212.524	Volume: 224.875
Hydrophobic surface: 250.804	Hydrophilic surface: 193.007

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01976088
IFLAB-ZINC00150011