MMsINC Database Search


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

MMsINC code: MMs01872684

Type: Tautomer
Formula: C₁₅H₁₅NO₅

SMILES:

O=C1/C(=C(\O)/C)/C(N(C(C(O)=O)C)C1=O)c1ccccc1

InChI:

InChI=1/C15H15NO5/c1-8(15(20)21)16-12(10-6-4-3-5-7-10)11(9(2)17)13(18)14(16)19/h3-8,12,17H,1-2H3,(H,20,21)/b11-9+/t8-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4825 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -2.42511	SlogP: 1.5396	Reactive groups: 1

Topological Properties
Globularity: 0.221381	Sterimol/B1: 2.89267	Sterimol/B2: 4.60626	Sterimol/B3: 5.35855
Sterimol/B4: 5.62319	Sterimol/L: 12.1976

Surface and Volume Properties
Accessible surface: 480.983	Positive charged surface: 275.636	Negative charged surface: 205.347	Volume: 262.25
Hydrophobic surface: 282.991	Hydrophilic surface: 197.992

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs01872682
IBS-ZINC03984252