MMsINC Database Search


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

MMsINC code: MMs00476308

Type: Tautomer
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC=1CCC(=O)C=1/C(=N/C(Cc1c2c([nH]c1)cccc2)C(O)=O)/C

InChI:

InChI=1/C18H18N2O4/c1-10(17-15(21)6-7-16(17)22)20-14(18(23)24)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,9,14,19,21H,6-8H2,1H3,(H,23,24)/b20-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7959 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -2.57265	SlogP: 2.79947	Reactive groups: 1

Topological Properties
Globularity: 0.176075	Sterimol/B1: 2.46725	Sterimol/B2: 4.85833	Sterimol/B3: 5.6986
Sterimol/B4: 6.80933	Sterimol/L: 13.8431

Surface and Volume Properties
Accessible surface: 554.082	Positive charged surface: 345.529	Negative charged surface: 205.498	Volume: 301.75
Hydrophobic surface: 350.758	Hydrophilic surface: 203.324

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00476306
AURORAFEINCHEMIE-ZINC05631484