MMsINC Database Search


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

MMsINC code: MMs01114679

Type: Ionized
Formula: C₁₇H₁₁N₂O₆-

SMILES:

o1c(ccc1C=C1C(=O)NC(=O)NC1=O)-c1ccc(cc1C)C(=O)[O-]

InChI:

InChI=1/C17H12N2O6/c1-8-6-9(16(22)23)2-4-11(8)13-5-3-10(25-13)7-12-14(20)18-17(24)19-15(12)21/h2-7H,1H3,(H,22,23)(H2,18,19,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.51818 kcal/mol

Physical Properties
Molecular Weight: 339.283 g/mol	logS: -5.66162	SlogP: 0.36792	Reactive groups: 0

Topological Properties
Globularity: 0.118015	Sterimol/B1: 2.27896	Sterimol/B2: 4.88806	Sterimol/B3: 5.69701
Sterimol/B4: 5.87119	Sterimol/L: 15.1995

Surface and Volume Properties
Accessible surface: 549.06	Positive charged surface: 266.614	Negative charged surface: 282.446	Volume: 290.125
Hydrophobic surface: 272.795	Hydrophilic surface: 276.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01114678
CHEMSTAR-ZINC04524313