MMsINC Database Search


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

MMsINC code: MMs02400657

Type: Neutral
Formula: C₁₇H₁₁NO₅

SMILES:

O1c2cc(NC(=O)\C=C/C(O)=O)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C17H11NO5/c19-15(7-8-16(20)21)18-10-5-6-12-11-3-1-2-4-13(11)17(22)23-14(12)9-10/h1-9H,(H,18,19)(H,20,21)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8098 kcal/mol

Physical Properties
Molecular Weight: 309.277 g/mol	logS: -5.39531	SlogP: 2.4655	Reactive groups: 0

Topological Properties
Globularity: 0.00742408	Sterimol/B1: 2.38721	Sterimol/B2: 2.51459	Sterimol/B3: 2.90682
Sterimol/B4: 6.64968	Sterimol/L: 16.463

Surface and Volume Properties
Accessible surface: 515.029	Positive charged surface: 259.191	Negative charged surface: 246.583	Volume: 270
Hydrophobic surface: 325.508	Hydrophilic surface: 189.521

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02400658
NCID-ZINC04758345