MMsINC Database Search


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

MMsINC code: MMs01972615

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)N(C2=C1C(=O)CCC2)C

InChI:

InChI=1/C16H18N2O4/c1-18-10-4-3-5-12(20)14(10)15(17-16(18)21)9-6-7-11(19)13(8-9)22-2/h6-8,15,19H,3-5H2,1-2H3,(H,17,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8724 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.13027	SlogP: 2.1995	Reactive groups: 1

Topological Properties
Globularity: 0.163687	Sterimol/B1: 3.33451	Sterimol/B2: 3.47464	Sterimol/B3: 4.1988
Sterimol/B4: 6.7634	Sterimol/L: 13.2864

Surface and Volume Properties
Accessible surface: 503.458	Positive charged surface: 378.215	Negative charged surface: 125.243	Volume: 277.375
Hydrophobic surface: 364.475	Hydrophilic surface: 138.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.