MMsINC Database Search


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

MMsINC code: MMs00349241

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

OC1=C(C(=O)C)C(N(CCNCCO)C1=O)c1ccccc1

InChI:

InChI=1/C16H20N2O4/c1-11(20)13-14(12-5-3-2-4-6-12)18(16(22)15(13)21)9-7-17-8-10-19/h2-6,14,17,19,21H,7-10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.776 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -1.66646	SlogP: 0.6484	Reactive groups: 1

Topological Properties
Globularity: 0.152952	Sterimol/B1: 2.27759	Sterimol/B2: 4.89117	Sterimol/B3: 6.22713
Sterimol/B4: 6.24054	Sterimol/L: 14.6621

Surface and Volume Properties
Accessible surface: 551.055	Positive charged surface: 371.783	Negative charged surface: 179.271	Volume: 291.875
Hydrophobic surface: 367.202	Hydrophilic surface: 183.853

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules