MMsINC Database Search


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MMsINC code: MMs01870459

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O=C1N(CNc2ccc(cc2)C(O)=O)C(=O)CC1

InChI:

InChI=1/C12H12N2O4/c15-10-5-6-11(16)14(10)7-13-9-3-1-8(2-4-9)12(17)18/h1-4,13H,5-7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5688 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -1.22281	SlogP: 0.9032	Reactive groups: 0

Topological Properties
Globularity: 0.0922506	Sterimol/B1: 2.55725	Sterimol/B2: 2.9708	Sterimol/B3: 4.29928
Sterimol/B4: 5.15122	Sterimol/L: 13.7771

Surface and Volume Properties
Accessible surface: 442.599	Positive charged surface: 267.078	Negative charged surface: 175.521	Volume: 220.875
Hydrophobic surface: 248.094	Hydrophilic surface: 194.505

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01870460
IBS-ZINC03093410