MMsINC Database Search


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

MMsINC code: MMs00098814

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O1CCCC1CNC(=O)\C(=C\c1ccc(cc1)C(OC)=O)\C#N

InChI:

InChI=1/C17H18N2O4/c1-22-17(21)13-6-4-12(5-7-13)9-14(10-18)16(20)19-11-15-3-2-8-23-15/h4-7,9,15H,2-3,8,11H2,1H3,(H,19,20)/b14-9+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3652 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.50054	SlogP: 1.67538	Reactive groups: 0

Topological Properties
Globularity: 0.0208072	Sterimol/B1: 3.20737	Sterimol/B2: 3.28291	Sterimol/B3: 3.43022
Sterimol/B4: 4.78883	Sterimol/L: 20.2388

Surface and Volume Properties
Accessible surface: 594.251	Positive charged surface: 405.036	Negative charged surface: 189.215	Volume: 299.75
Hydrophobic surface: 445.252	Hydrophilic surface: 148.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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.