MMsINC Database Search


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

MMsINC code: MMs00489298

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H13NO5/c1-10(18)22-14-8-4-11(5-9-14)15(19)17-13-6-2-12(3-7-13)16(20)21/h2-9H,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9262 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -3.67779	SlogP: 2.5624	Reactive groups: 0

Topological Properties
Globularity: 0.0123641	Sterimol/B1: 2.95762	Sterimol/B2: 3.12832	Sterimol/B3: 3.43244
Sterimol/B4: 4.32364	Sterimol/L: 19.1968

Surface and Volume Properties
Accessible surface: 535.944	Positive charged surface: 288.909	Negative charged surface: 247.035	Volume: 270.5
Hydrophobic surface: 360.392	Hydrophilic surface: 175.552

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00489299
CHEMBLOCK-ZINC00051553