MMsINC Database Search


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

MMsINC code: MMs00791794

Type: Neutral
Formula: C₁₆H₁₃NO₆

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C16H13NO6/c1-23-13-4-2-3-9(8-13)14(18)17-12-6-10(15(19)20)5-11(7-12)16(21)22/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0733 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -3.34405	SlogP: 2.3439	Reactive groups: 0

Topological Properties
Globularity: 0.0171912	Sterimol/B1: 2.0743	Sterimol/B2: 3.34105	Sterimol/B3: 4.42797
Sterimol/B4: 5.82014	Sterimol/L: 17.0743

Surface and Volume Properties
Accessible surface: 544.159	Positive charged surface: 320.307	Negative charged surface: 223.852	Volume: 275.375
Hydrophobic surface: 304.558	Hydrophilic surface: 239.601

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00791795
CHEMBRIDGE-ZINC04819801