MMsINC Database Search


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

MMsINC code: MMs03623305

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(CCc1ccccc1)c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C19H21NO4/c21-18(7-4-8-19(22)23)20-16-9-11-17(12-10-16)24-14-13-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.456 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.68862	SlogP: 2.16677	Reactive groups: 0

Topological Properties
Globularity: 0.0223627	Sterimol/B1: 2.14351	Sterimol/B2: 3.63703	Sterimol/B3: 3.64814
Sterimol/B4: 5.66838	Sterimol/L: 22.5165

Surface and Volume Properties
Accessible surface: 637.432	Positive charged surface: 374.642	Negative charged surface: 262.79	Volume: 323
Hydrophobic surface: 490.102	Hydrophilic surface: 147.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03623304
PUBCHEM-ZINC06228310