MMsINC Database Search


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

MMsINC code: MMs02675301

Type: Ionized
Formula: C₁₆H₁₅N₂O₄-

SMILES:

O=C(NC(CC(=O)N)C(=O)[O-])Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H16N2O4/c17-14(19)9-13(16(21)22)18-15(20)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13H,8-9H2,(H2,17,19)(H,18,20)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9882 kcal/mol

Physical Properties
Molecular Weight: 299.306 g/mol	logS: -3.88713	SlogP: -0.50763	Reactive groups: 0

Topological Properties
Globularity: 0.0967675	Sterimol/B1: 2.46627	Sterimol/B2: 2.70482	Sterimol/B3: 4.20977
Sterimol/B4: 7.39368	Sterimol/L: 14.2424

Surface and Volume Properties
Accessible surface: 506.892	Positive charged surface: 277.464	Negative charged surface: 220.397	Volume: 277.625
Hydrophobic surface: 310.092	Hydrophilic surface: 196.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02675300
PUBCHEM-ZINC00399859