MMsINC Database Search


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

MMsINC code: MMs00468539

Type: Ionized
Formula: C₁₆H₁₆N₂O₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N2O5/c19-14(18-13(16(22)23)6-8-15(20)21)7-5-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,13,17H,5-8H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7336 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -2.36057	SlogP: -1.13473	Reactive groups: 0

Topological Properties
Globularity: 0.0718698	Sterimol/B1: 2.87102	Sterimol/B2: 3.75346	Sterimol/B3: 3.97756
Sterimol/B4: 6.99365	Sterimol/L: 15.3449

Surface and Volume Properties
Accessible surface: 567.087	Positive charged surface: 295.255	Negative charged surface: 267.272	Volume: 289.5
Hydrophobic surface: 304.926	Hydrophilic surface: 262.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00468538
AURORAFEINCHEMIE-ZINC04090350