MMsINC Database Search


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

MMsINC code: MMs00795450

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

O=C(Nc1cc(cc(NC(=O)C2CC2)c1)C(=O)[O-])C1CC1

InChI:

InChI=1/C15H16N2O4/c18-13(8-1-2-8)16-11-5-10(15(20)21)6-12(7-11)17-14(19)9-3-4-9/h5-9H,1-4H2,(H,16,18)(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2637 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.63663	SlogP: 0.7471	Reactive groups: 0

Topological Properties
Globularity: 0.0312515	Sterimol/B1: 2.92761	Sterimol/B2: 3.13758	Sterimol/B3: 4.76134
Sterimol/B4: 6.81679	Sterimol/L: 15.6831

Surface and Volume Properties
Accessible surface: 533.26	Positive charged surface: 292.397	Negative charged surface: 240.863	Volume: 270.75
Hydrophobic surface: 287.053	Hydrophilic surface: 246.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00795449
CHEMBRIDGE-ZINC04833292