MMsINC Database Search


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MMsINC code: MMs00870819

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

OC=1c2c(NC(=O)C=1CC(=O)NCCO)cccc2

InChI:

InChI=1/C13H14N2O4/c16-6-5-14-11(17)7-9-12(18)8-3-1-2-4-10(8)15-13(9)19/h1-4,16H,5-7H2,(H,14,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2723 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.75081	SlogP: 0.4064	Reactive groups: 0

Topological Properties
Globularity: 0.0515411	Sterimol/B1: 2.67121	Sterimol/B2: 2.71781	Sterimol/B3: 3.86342
Sterimol/B4: 5.75679	Sterimol/L: 15.6623

Surface and Volume Properties
Accessible surface: 479.961	Positive charged surface: 320.955	Negative charged surface: 159.005	Volume: 237
Hydrophobic surface: 296.189	Hydrophilic surface: 183.772

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.