MMsINC Database Search


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

MMsINC code: MMs02165091

Type: Ionized
Formula: C₁₇H₂₁N₂O₇-

SMILES:

O1CCN(CC1)c1ccc(cc1NC(=O)COCC(=O)[O-])C(OCC)=O

InChI:

InChI=1/C17H22N2O7/c1-2-26-17(23)12-3-4-14(19-5-7-24-8-6-19)13(9-12)18-15(20)10-25-11-16(21)22/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.881 kcal/mol

Physical Properties
Molecular Weight: 365.362 g/mol	logS: -2.91373	SlogP: -0.5951	Reactive groups: 0

Topological Properties
Globularity: 0.04344	Sterimol/B1: 3.22245	Sterimol/B2: 3.51909	Sterimol/B3: 5.36217
Sterimol/B4: 7.45888	Sterimol/L: 17.6221

Surface and Volume Properties
Accessible surface: 638.642	Positive charged surface: 426.825	Negative charged surface: 211.817	Volume: 334.5
Hydrophobic surface: 404.892	Hydrophilic surface: 233.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02165090
MAYBRIDGE-ZINC04307548