MMsINC Database Search


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

MMsINC code: MMs01959056

Type: Ionized
Formula: C₁₆H₁₅N₂O₆-

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCCC(=O)[O-])C(=O)c1c2)CC

InChI:

InChI=1/C16H16N2O6/c1-2-18-7-10(16(22)17-4-3-14(19)20)15(21)9-5-12-13(6-11(9)18)24-8-23-12/h5-7H,2-4,8H2,1H3,(H,17,22)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7948 kcal/mol

Physical Properties
Molecular Weight: 331.304 g/mol	logS: -2.64129	SlogP: -0.422	Reactive groups: 1

Topological Properties
Globularity: 0.0236405	Sterimol/B1: 2.11434	Sterimol/B2: 2.36232	Sterimol/B3: 3.48984
Sterimol/B4: 8.59116	Sterimol/L: 16.1231

Surface and Volume Properties
Accessible surface: 549.813	Positive charged surface: 341.637	Negative charged surface: 208.176	Volume: 289.875
Hydrophobic surface: 299.865	Hydrophilic surface: 249.948

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:

MMs01959055
IBS-ZINC06645563