MMsINC Database Search


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

MMsINC code: MMs00088433

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)C1N(C)C(=O)N(C)C(C)=C1C(OC)=O

InChI:

InChI=1/C15H18N2O4/c1-9-12(14(19)21-4)13(17(3)15(20)16(9)2)10-5-7-11(18)8-6-10/h5-8,13,18H,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1008 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -1.94363	SlogP: 1.973	Reactive groups: 0

Topological Properties
Globularity: 0.206617	Sterimol/B1: 3.25342	Sterimol/B2: 4.12676	Sterimol/B3: 5.00052
Sterimol/B4: 6.91796	Sterimol/L: 12.6779

Surface and Volume Properties
Accessible surface: 499.999	Positive charged surface: 380.542	Negative charged surface: 119.457	Volume: 273.75
Hydrophobic surface: 397.324	Hydrophilic surface: 102.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.