MMsINC Database Search


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

MMsINC code: MMs00775571

Type: Neutral
Formula: C₁₉H₁₃NO₇

SMILES:

O=C1N(CCC(O)=O)C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H13NO7/c21-15(22)7-8-20-17(24)13-6-5-12(9-14(13)18(20)25)16(23)10-1-3-11(4-2-10)19(26)27/h1-6,9H,7-8H2,(H,21,22)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4391 kcal/mol

Physical Properties
Molecular Weight: 367.313 g/mol	logS: -3.8547	SlogP: 1.6865	Reactive groups: 0

Topological Properties
Globularity: 0.0270752	Sterimol/B1: 2.69772	Sterimol/B2: 3.28137	Sterimol/B3: 4.64891
Sterimol/B4: 6.83469	Sterimol/L: 17.3847

Surface and Volume Properties
Accessible surface: 588.207	Positive charged surface: 310.333	Negative charged surface: 277.874	Volume: 312.25
Hydrophobic surface: 281.443	Hydrophilic surface: 306.764

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs00775572
CHEMBRIDGE-ZINC04670566