MMsINC Database Search


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

MMsINC code: MMs01938346

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C18H15NO4/c1-22-11-7-8-13(17(9-11)23-2)16(20)10-14-12-5-3-4-6-15(12)19-18(14)21/h3-10H,1-2H3,(H,19,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.174 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.42479	SlogP: 2.9222	Reactive groups: 1

Topological Properties
Globularity: 0.0240123	Sterimol/B1: 2.41136	Sterimol/B2: 3.4855	Sterimol/B3: 4.05699
Sterimol/B4: 7.10242	Sterimol/L: 16.6258

Surface and Volume Properties
Accessible surface: 545.784	Positive charged surface: 362.673	Negative charged surface: 183.111	Volume: 286.875
Hydrophobic surface: 436.463	Hydrophilic surface: 109.321

Pharmacophoric Properties
Hydrogen bond donors: 1	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.