MMsINC Database Search


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

MMsINC code: MMs02186381

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O1c2c(C=C(/C(=N\c3cc(ccc3)C(O)=O)/C)C1=O)cccc2

InChI:

InChI=1/C18H13NO4/c1-11(19-14-7-4-6-13(9-14)17(20)21)15-10-12-5-2-3-8-16(12)23-18(15)22/h2-10H,1H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.91 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -5.00733	SlogP: 3.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0230203	Sterimol/B1: 2.24489	Sterimol/B2: 2.4047	Sterimol/B3: 3.71313
Sterimol/B4: 6.01142	Sterimol/L: 17.6723

Surface and Volume Properties
Accessible surface: 530.459	Positive charged surface: 283.226	Negative charged surface: 247.233	Volume: 280.375
Hydrophobic surface: 370.208	Hydrophilic surface: 160.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02186382
MDPI-ZINC04268109