MMsINC Database Search


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

MMsINC code: MMs00401178

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

O=C1N(C(C(O)=O)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C15H11NO4/c1-8(15(19)20)16-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(16)18/h2-8H,1H3,(H,19,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3035 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.13566	SlogP: 1.9089	Reactive groups: 0

Topological Properties
Globularity: 0.0817988	Sterimol/B1: 2.35066	Sterimol/B2: 4.89286	Sterimol/B3: 5.02836
Sterimol/B4: 5.04578	Sterimol/L: 12.7915

Surface and Volume Properties
Accessible surface: 448.698	Positive charged surface: 237.111	Negative charged surface: 199.078	Volume: 236.625
Hydrophobic surface: 298.015	Hydrophilic surface: 150.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00401179
ASINEX-ZINC04905924