MMsINC Database Search


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

MMsINC code: MMs02395045

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C15H18N2O5/c1-17(2)9-10-22-15(21)11-3-5-12(6-4-11)16-13(18)7-8-14(19)20/h3-8H,9-10H2,1-2H3,(H,16,18)(H,19,20)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7447 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.36825	SlogP: 0.9843	Reactive groups: 0

Topological Properties
Globularity: 0.0647515	Sterimol/B1: 2.45168	Sterimol/B2: 3.73998	Sterimol/B3: 4.34337
Sterimol/B4: 5.04101	Sterimol/L: 17.7267

Surface and Volume Properties
Accessible surface: 574.76	Positive charged surface: 403.085	Negative charged surface: 171.676	Volume: 286.375
Hydrophobic surface: 411.862	Hydrophilic surface: 162.898

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:

Ions/Tautomers related molecules

MMs02395046
NCID-ZINC04706428