MMsINC Database Search


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

MMsINC code: MMs01227054

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C18H18N2O4/c1-11-7-9-13(10-8-11)16(21)20-15-6-4-3-5-14(15)17(22)19-12(2)18(23)24/h3-10,12H,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6259 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.29797	SlogP: 2.45022	Reactive groups: 0

Topological Properties
Globularity: 0.0384336	Sterimol/B1: 2.57901	Sterimol/B2: 3.3542	Sterimol/B3: 3.64076
Sterimol/B4: 8.81818	Sterimol/L: 15.9873

Surface and Volume Properties
Accessible surface: 586.399	Positive charged surface: 337.244	Negative charged surface: 249.155	Volume: 307.875
Hydrophobic surface: 421.232	Hydrophilic surface: 165.167

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

MMs01227055
ENAMINE-ZINC00226479