MMsINC Database Search


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

MMsINC code: MMs02176840

Type: Ionized
Formula: C₁₄H₁₄O₅-2

SMILES:

O=C([O-])C(C(C(C=O)(C)C)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H16O5/c1-14(2,8-15)11(9-6-4-3-5-7-9)10(12(16)17)13(18)19/h3-8,10-11H,1-2H3,(H,16,17)(H,18,19)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1411 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -1.88154	SlogP: -0.8887	Reactive groups: 1

Topological Properties
Globularity: 0.307099	Sterimol/B1: 3.15755	Sterimol/B2: 3.54872	Sterimol/B3: 4.21379
Sterimol/B4: 6.84792	Sterimol/L: 11.393

Surface and Volume Properties
Accessible surface: 435.183	Positive charged surface: 205.585	Negative charged surface: 229.598	Volume: 242.5
Hydrophobic surface: 235.97	Hydrophilic surface: 199.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

Parent related molecule:

MMs02176839
MDPI-ZINC03843410