MMsINC Database Search


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MMsINC code: MMs01872691

Type: Tautomer
Formula: C₁₅H₁₅NO₅

SMILES:

O=C1C(C(=O)C)C(N(C(C(O)=O)C)C1=O)c1ccccc1

InChI:

InChI=1/C15H15NO5/c1-8(15(20)21)16-12(10-6-4-3-5-7-10)11(9(2)17)13(18)14(16)19/h3-8,11-12H,1-2H3,(H,20,21)/t8-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4762 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -2.32345	SlogP: 0.9128	Reactive groups: 0

Topological Properties
Globularity: 0.244395	Sterimol/B1: 2.65159	Sterimol/B2: 4.80231	Sterimol/B3: 4.96763
Sterimol/B4: 5.40029	Sterimol/L: 11.0594

Surface and Volume Properties
Accessible surface: 463.274	Positive charged surface: 265.521	Negative charged surface: 197.753	Volume: 259.75
Hydrophobic surface: 279.019	Hydrophilic surface: 184.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs01872690
IBS-ZINC03984253