MMsINC Database Search


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

MMsINC code: MMs01733539

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O(C)c1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1

InChI:

InChI=1/C13H13NO4/c1-3-14-7-10(13(16)17)12(15)9-6-8(18-2)4-5-11(9)14/h4-7H,3H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6753 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.42163	SlogP: 1.6863	Reactive groups: 1

Topological Properties
Globularity: 0.0391427	Sterimol/B1: 2.07214	Sterimol/B2: 2.56281	Sterimol/B3: 3.42447
Sterimol/B4: 8.00791	Sterimol/L: 13.7327

Surface and Volume Properties
Accessible surface: 442.287	Positive charged surface: 294.195	Negative charged surface: 148.092	Volume: 226.75
Hydrophobic surface: 274.121	Hydrophilic surface: 168.166

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01733540
IBS-ZINC00242386