MMsINC Database Search


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MMsINC code: MMs00345309

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O1N=C(CC1C(=O)NCCOC)c1ccccc1O

InChI:

InChI=1/C13H16N2O4/c1-18-7-6-14-13(17)12-8-10(15-19-12)9-4-2-3-5-11(9)16/h2-5,12,16H,6-8H2,1H3,(H,14,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4588 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -1.90136	SlogP: 0.6478	Reactive groups: 0

Topological Properties
Globularity: 0.0896728	Sterimol/B1: 2.45984	Sterimol/B2: 3.42335	Sterimol/B3: 3.8837
Sterimol/B4: 7.16769	Sterimol/L: 14.1169

Surface and Volume Properties
Accessible surface: 507.586	Positive charged surface: 356.074	Negative charged surface: 151.512	Volume: 248.5
Hydrophobic surface: 378.847	Hydrophilic surface: 128.739

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.