MMsINC Database Search


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

MMsINC code: MMs00339375

Type: Neutral
Formula: C₁₈H₁₂N₂O₇

SMILES:

O=C1N(CC(=O)Nc2cc(cc(c2)C(O)=O)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C18H12N2O7/c21-14(8-20-15(22)12-3-1-2-4-13(12)16(20)23)19-11-6-9(17(24)25)5-10(7-11)18(26)27/h1-7H,8H2,(H,19,21)(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7916 kcal/mol

Physical Properties
Molecular Weight: 368.301 g/mol	logS: -3.86996	SlogP: 1.3177	Reactive groups: 0

Topological Properties
Globularity: 0.0590539	Sterimol/B1: 3.79154	Sterimol/B2: 4.322	Sterimol/B3: 4.62694
Sterimol/B4: 5.63306	Sterimol/L: 17.6292

Surface and Volume Properties
Accessible surface: 599.467	Positive charged surface: 322.689	Negative charged surface: 276.778	Volume: 306.375
Hydrophobic surface: 282.189	Hydrophilic surface: 317.278

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00339376
ASINEX-ZINC04474066