MMsINC Database Search


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

MMsINC code: MMs03385662

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC=1CCC(=O)C=1C(NC(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,1,6-8H2,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.755 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -2.46789	SlogP: 2.44187	Reactive groups: 1

Topological Properties
Globularity: 0.216973	Sterimol/B1: 2.37523	Sterimol/B2: 4.23341	Sterimol/B3: 5.06249
Sterimol/B4: 8.61418	Sterimol/L: 12.5077

Surface and Volume Properties
Accessible surface: 532.191	Positive charged surface: 316.167	Negative charged surface: 213.236	Volume: 302.375
Hydrophobic surface: 314.473	Hydrophilic surface: 217.718

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules

MMs03385663
PUBCHEM-ZINC05789263