MMsINC Database Search


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

MMsINC code: MMs03032525

Type: Tautomer
Formula: C₁₄H₁₄N₂O₅

SMILES:

O(CC(O)=O)c1ccc(cc1)\C=C/1\NC(=O)N(CC)C\1=O

InChI:

InChI=1/C14H14N2O5/c1-2-16-13(19)11(15-14(16)20)7-9-3-5-10(6-4-9)21-8-12(17)18/h3-7H,2,8H2,1H3,(H,15,20)(H,17,18)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4552 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -2.74719	SlogP: 1.0626	Reactive groups: 0

Topological Properties
Globularity: 0.022377	Sterimol/B1: 2.30571	Sterimol/B2: 2.83482	Sterimol/B3: 3.8823
Sterimol/B4: 6.17054	Sterimol/L: 17.3845

Surface and Volume Properties
Accessible surface: 519.388	Positive charged surface: 306.248	Negative charged surface: 213.14	Volume: 258.125
Hydrophobic surface: 289.603	Hydrophilic surface: 229.785

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs03032524
PUBCHEM-ZINC03644786