MMsINC Database Search


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

MMsINC code: MMs00411867

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(NCCCC(=O)[O-])c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C18H18N2O4/c21-16(22)11-6-12-19-18(24)14-9-4-5-10-15(14)20-17(23)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,19,24)(H,20,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5807 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -3.84098	SlogP: 1.1988	Reactive groups: 0

Topological Properties
Globularity: 0.0515155	Sterimol/B1: 2.4979	Sterimol/B2: 3.25616	Sterimol/B3: 3.50408
Sterimol/B4: 10.2178	Sterimol/L: 15.9742

Surface and Volume Properties
Accessible surface: 591.437	Positive charged surface: 329.709	Negative charged surface: 261.727	Volume: 309.75
Hydrophobic surface: 430.756	Hydrophilic surface: 160.681

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

MMs00411866
ASINEX-ZINC04952486