MMsINC Database Search


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

PUBCHEM-ZINC02039822

MMsINC code: MMs02862617

Type: Ionized
Formula: C₁₈H₁₉N₂O₆-

SMILES:

Oc1ccccc1C(NCC[NH2+]C(C(=O)[O-])c1ccccc1O)C(=O)[O-]

InChI:

InChI=1/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)/p-1/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1773 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.358 g/mol	logS: -2.42451	SlogP: -2.276	Reactive groups: 0

Topological Properties
Globularity: 0.0712816	Sterimol/B1: 2.53475	Sterimol/B2: 3.45908	Sterimol/B3: 5.4253
Sterimol/B4: 6.54529	Sterimol/L: 17.8694

Surface and Volume Properties
Accessible surface: 609.928	Positive charged surface: 324.324	Negative charged surface: 285.605	Volume: 326.25
Hydrophobic surface: 383.171	Hydrophilic surface: 226.757

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs02862616
PUBCHEM-ZINC02039822