MMsINC Database Search


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

MMsINC code: MMs02847104

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C18H16N2O4/c21-16-10-12(11-20(16)13-6-2-1-3-7-13)17(22)19-15-9-5-4-8-14(15)18(23)24/h1-9,12H,10-11H2,(H,19,22)(H,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6857 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.23405	SlogP: 2.3764	Reactive groups: 0

Topological Properties
Globularity: 0.0790444	Sterimol/B1: 3.58341	Sterimol/B2: 3.88923	Sterimol/B3: 4.37179
Sterimol/B4: 6.01323	Sterimol/L: 16.1026

Surface and Volume Properties
Accessible surface: 554.542	Positive charged surface: 324.21	Negative charged surface: 230.332	Volume: 298.375
Hydrophobic surface: 413.104	Hydrophilic surface: 141.438

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02847105
PUBCHEM-ZINC02007475