MMsINC Database Search


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

MMsINC code: MMs03136949

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

OC(=O)CNC(=O)\C=C/C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C14H16N2O4/c1-9-3-4-11(10(2)7-9)16-13(18)6-5-12(17)15-8-14(19)20/h3-7H,8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7299 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.89559	SlogP: 0.99894	Reactive groups: 0

Topological Properties
Globularity: 0.0188323	Sterimol/B1: 2.34614	Sterimol/B2: 2.56305	Sterimol/B3: 3.01725
Sterimol/B4: 7.49387	Sterimol/L: 15.9955

Surface and Volume Properties
Accessible surface: 521.431	Positive charged surface: 318.912	Negative charged surface: 202.519	Volume: 260
Hydrophobic surface: 346.721	Hydrophilic surface: 174.71

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03136950
PUBCHEM-ZINC04576729