MMsINC Database Search


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MMsINC code: MMs00203209

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O1CCN(CC1)c1ccc(cc1NC(=O)C)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.479 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -1.78262	SlogP: 1.1798	Reactive groups: 0

Topological Properties
Globularity: 0.12304	Sterimol/B1: 2.16598	Sterimol/B2: 3.53373	Sterimol/B3: 3.6793
Sterimol/B4: 8.89375	Sterimol/L: 12.7469

Surface and Volume Properties
Accessible surface: 486.264	Positive charged surface: 342.958	Negative charged surface: 143.306	Volume: 245.25
Hydrophobic surface: 323.127	Hydrophilic surface: 163.137

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

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Ions/Tautomers related molecules

MMs00203210
ASINEX-ZINC00874600