MMsINC Database Search


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

MMsINC code: MMs01771541

Type: Neutral
Formula: C₁₇H₉NO₄

SMILES:

O=C1c2c(n3c(C=CC=C3)c2C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C17H9NO4/c19-15-9-5-1-2-6-10(9)16(20)14-13(15)12(17(21)22)11-7-3-4-8-18(11)14/h1-8H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2113 kcal/mol

Physical Properties
Molecular Weight: 291.262 g/mol	logS: -3.39826	SlogP: 2.4592	Reactive groups: 0

Topological Properties
Globularity: 0.0107188	Sterimol/B1: 2.75691	Sterimol/B2: 2.9843	Sterimol/B3: 5.07387
Sterimol/B4: 5.28926	Sterimol/L: 14.1699

Surface and Volume Properties
Accessible surface: 478.323	Positive charged surface: 217.143	Negative charged surface: 261.181	Volume: 253.25
Hydrophobic surface: 317.968	Hydrophilic surface: 160.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01771542
IBS-ZINC01609684