MMsINC Database Search


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MMsINC code: MMs01989723

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

OC(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.237 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.63628	SlogP: 0.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0752992	Sterimol/B1: 2.87287	Sterimol/B2: 3.29671	Sterimol/B3: 3.69519
Sterimol/B4: 4.99275	Sterimol/L: 15.1242

Surface and Volume Properties
Accessible surface: 463.211	Positive charged surface: 286.368	Negative charged surface: 176.843	Volume: 236.875
Hydrophobic surface: 301.229	Hydrophilic surface: 161.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01989724
IFLAB-ZINC02456492