MMsINC Database Search


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

MMsINC code: MMs01244660

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1c2c(cccc2)C(=O)\C(=C\Nc2ccc(OC)cc2OC)\C1=O

InChI:

InChI=1/C18H15NO5/c1-22-11-7-8-14(16(9-11)23-2)19-10-13-17(20)12-5-3-4-6-15(12)24-18(13)21/h3-10,19H,1-2H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.668 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.57025	SlogP: 2.8015	Reactive groups: 1

Topological Properties
Globularity: 0.0165176	Sterimol/B1: 1.969	Sterimol/B2: 2.41312	Sterimol/B3: 3.46839
Sterimol/B4: 8.17738	Sterimol/L: 17.7805

Surface and Volume Properties
Accessible surface: 572.594	Positive charged surface: 359.711	Negative charged surface: 212.883	Volume: 296
Hydrophobic surface: 460.669	Hydrophilic surface: 111.925

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.