MMsINC Database Search


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

MMsINC code: MMs00397018

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCO

InChI:

InChI=1/C18H18N2O4/c21-11-10-19-18(24)16(12-13-6-8-15(22)9-7-13)20-17(23)14-4-2-1-3-5-14/h1-9,12,21-22H,10-11H2,(H,19,24)(H,20,23)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.375 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.47836	SlogP: 1.2716	Reactive groups: 0

Topological Properties
Globularity: 0.0725453	Sterimol/B1: 2.53397	Sterimol/B2: 3.28656	Sterimol/B3: 3.92638
Sterimol/B4: 10.0047	Sterimol/L: 15.0609

Surface and Volume Properties
Accessible surface: 577.954	Positive charged surface: 355.016	Negative charged surface: 222.938	Volume: 309.875
Hydrophobic surface: 422.595	Hydrophilic surface: 155.359

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: no related molecules available.