MMsINC Database Search


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

MMsINC code: MMs01959044

Type: Ionized
Formula: C₁₆H₁₅N₂O₆-

SMILES:

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

InChI:

InChI=1/C16H16N2O6/c1-3-18-6-10(15(20)17-8(2)16(21)22)14(19)9-4-12-13(5-11(9)18)24-7-23-12/h4-6,8H,3,7H2,1-2H3,(H,17,20)(H,21,22)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1579 kcal/mol

Physical Properties
Molecular Weight: 331.304 g/mol	logS: -3.08658	SlogP: -0.4236	Reactive groups: 1

Topological Properties
Globularity: 0.0422068	Sterimol/B1: 2.25929	Sterimol/B2: 2.41817	Sterimol/B3: 4.00226
Sterimol/B4: 8.48813	Sterimol/L: 15.3593

Surface and Volume Properties
Accessible surface: 541.541	Positive charged surface: 331.613	Negative charged surface: 209.929	Volume: 291
Hydrophobic surface: 295.868	Hydrophilic surface: 245.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01959043
IBS-ZINC06645557