MMsINC Database Search


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

MMsINC code: MMs01481777

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O(C(=O)c1ccncc1)CC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H15NO3/c22-19(14-24-20(23)18-10-12-21-13-11-18)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.322 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.0341	SlogP: 3.7883	Reactive groups: 0

Topological Properties
Globularity: 0.00149243	Sterimol/B1: 2.37368	Sterimol/B2: 2.37644	Sterimol/B3: 3.56891
Sterimol/B4: 4.67639	Sterimol/L: 20.2779

Surface and Volume Properties
Accessible surface: 584.201	Positive charged surface: 319.954	Negative charged surface: 253.176	Volume: 308.625
Hydrophobic surface: 495.301	Hydrophilic surface: 88.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.