MMsINC Database Search


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

MMsINC code: MMs00632644

Type: Ionized
Formula: C₁₆H₁₁N₂O₅-

SMILES:

o1c(ccc1\C=C/1\NC(=O)NC\1=O)-c1ccc(cc1C)C(=O)[O-]

InChI:

InChI=1/C16H12N2O5/c1-8-6-9(15(20)21)2-4-11(8)13-5-3-10(23-13)7-12-14(19)18-16(22)17-12/h2-7H,1H3,(H,20,21)(H2,17,18,19,22)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1598 kcal/mol

Physical Properties
Molecular Weight: 311.273 g/mol	logS: -5.33027	SlogP: 0.79882	Reactive groups: 0

Topological Properties
Globularity: 0.12014	Sterimol/B1: 2.25403	Sterimol/B2: 3.93475	Sterimol/B3: 5.63941
Sterimol/B4: 5.78475	Sterimol/L: 15.3077

Surface and Volume Properties
Accessible surface: 518.836	Positive charged surface: 266.195	Negative charged surface: 252.641	Volume: 272.375
Hydrophobic surface: 276.972	Hydrophilic surface: 241.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00632643
CHEMBRIDGE-ZINC00573803