MMsINC Database Search


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

MMsINC code: MMs03918614

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)C)/C(=O)NCCC(O)=O

InChI:

InChI=1/C15H18N2O5/c1-10(18)17-13(15(21)16-8-7-14(19)20)9-11-3-5-12(22-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4088 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.21045	SlogP: 0.7631	Reactive groups: 0

Topological Properties
Globularity: 0.0188701	Sterimol/B1: 2.19886	Sterimol/B2: 2.50293	Sterimol/B3: 3.34276
Sterimol/B4: 7.69451	Sterimol/L: 18.5264

Surface and Volume Properties
Accessible surface: 554.872	Positive charged surface: 355.091	Negative charged surface: 199.781	Volume: 282.5
Hydrophobic surface: 372.962	Hydrophilic surface: 181.91

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Ions/Tautomers related molecules

MMs03918615
SIAL-ZINC04533233