MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00869909

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=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/h4-7,9,15,17H,2-3,8H2,1H3,(H,16,18)(H,19,20)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4417 kcal/mol

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

Topological Properties
Globularity: 0.0161022	Sterimol/B1: 2.78057	Sterimol/B2: 2.79753	Sterimol/B3: 4.70948
Sterimol/B4: 5.10451	Sterimol/L: 18.2274

Surface and Volume Properties
Accessible surface: 543.253	Positive charged surface: 363.722	Negative charged surface: 179.531	Volume: 263.25
Hydrophobic surface: 354.627	Hydrophilic surface: 188.626

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:

Ions/Tautomers related molecules