MMsINC Database Search


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MMsINC code: MMs00457695

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

O=C1N(C(C(O)=O)C)C(=O)Nc2c1cccc2

InChI:

InChI=1/C11H10N2O4/c1-6(10(15)16)13-9(14)7-4-2-3-5-8(7)12-11(13)17/h2-6H,1H3,(H,12,17)(H,15,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.906 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -2.15496	SlogP: 1.1474	Reactive groups: 0

Topological Properties
Globularity: 0.0955195	Sterimol/B1: 2.34228	Sterimol/B2: 3.93889	Sterimol/B3: 4.00987
Sterimol/B4: 5.01537	Sterimol/L: 12.6856

Surface and Volume Properties
Accessible surface: 406.367	Positive charged surface: 228.369	Negative charged surface: 177.999	Volume: 202
Hydrophobic surface: 222.856	Hydrophilic surface: 183.511

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00457696
AURORAFEINCHEMIE-ZINC03883087