MMsINC Database Search


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

MMsINC code: MMs01946167

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

OC(C(NC(=O)Cc1c2c([nH]c1)cccc2)C(O)=O)C

InChI:

InChI=1/C14H16N2O4/c1-8(17)13(14(19)20)16-12(18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,13,15,17H,6H2,1H3,(H,16,18)(H,19,20)/t8-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7754 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.00289	SlogP: 0.66057	Reactive groups: 0

Topological Properties
Globularity: 0.0696425	Sterimol/B1: 2.52596	Sterimol/B2: 2.56572	Sterimol/B3: 3.92907
Sterimol/B4: 6.65784	Sterimol/L: 14.7076

Surface and Volume Properties
Accessible surface: 489.749	Positive charged surface: 307.248	Negative charged surface: 179.436	Volume: 252.875
Hydrophobic surface: 277.911	Hydrophilic surface: 211.838

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01946168
IBS-ZINC05425154