MMsINC Database Search


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MMsINC code: MMs00869912

Type: Tautomer
Formula: C₁₄H₁₈N₂O₄

SMILES:

OC(=O)c1ccccc1N/C(/O)=C/C(=O)NCCCC

InChI:

InChI=1/C14H18N2O4/c1-2-3-8-15-12(17)9-13(18)16-11-7-5-4-6-10(11)14(19)20/h4-7,9,16,18H,2-3,8H2,1H3,(H,15,17)(H,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0903 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.60337	SlogP: 2.1124	Reactive groups: 0

Topological Properties
Globularity: 0.03558	Sterimol/B1: 3.12103	Sterimol/B2: 3.26756	Sterimol/B3: 4.24569
Sterimol/B4: 5.23582	Sterimol/L: 18.3115

Surface and Volume Properties
Accessible surface: 536.912	Positive charged surface: 358.821	Negative charged surface: 178.092	Volume: 266.75
Hydrophobic surface: 344.407	Hydrophilic surface: 192.505

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

Parent related molecule:

MMs00869909
CHEMDIV-ZINC02027843