MMsINC Database Search


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

MMsINC code: MMs00121025

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(CC)c1ccccc1C(=O)NC(C(O)=O)CO

InChI:

InChI=1/C12H15NO5/c1-2-18-10-6-4-3-5-8(10)11(15)13-9(7-14)12(16)17/h3-6,9,14H,2,7H2,1H3,(H,13,15)(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9594 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.7019	SlogP: 0.2606	Reactive groups: 0

Topological Properties
Globularity: 0.0621538	Sterimol/B1: 1.99369	Sterimol/B2: 3.10545	Sterimol/B3: 3.98738
Sterimol/B4: 8.37507	Sterimol/L: 13.0339

Surface and Volume Properties
Accessible surface: 480.788	Positive charged surface: 319.467	Negative charged surface: 161.321	Volume: 234.25
Hydrophobic surface: 301.162	Hydrophilic surface: 179.626

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Ions/Tautomers related molecules

MMs00121026
ASINEX-ZINC00340733