MMsINC Database Search


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

MMsINC code: MMs01728872

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O=C\1N(C2CCCCC2)C(=O)NC(=O)/C/1=C/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H18N2O5/c21-15-14(10-11-6-8-12(9-7-11)17(23)24)16(22)20(18(25)19-15)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,23,24)(H,19,21,25)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7946 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.14565	SlogP: 2.1793	Reactive groups: 0

Topological Properties
Globularity: 0.0919398	Sterimol/B1: 2.8953	Sterimol/B2: 4.39397	Sterimol/B3: 5.23182
Sterimol/B4: 6.48121	Sterimol/L: 14.6909

Surface and Volume Properties
Accessible surface: 561.624	Positive charged surface: 356.444	Negative charged surface: 205.18	Volume: 307.25
Hydrophobic surface: 351.439	Hydrophilic surface: 210.185

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01728873
IBS-ZINC00053610