MMsINC Database Search


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

MMsINC code: MMs00840567

Type: Ionized
Formula: C₁₈H₁₆NO₅-

SMILES:

O(C(=O)C)c1cc(C(=O)[O-])c(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C18H17NO5/c1-12(20)24-14-8-9-16(15(11-14)18(22)23)19-17(21)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5857 kcal/mol

Physical Properties
Molecular Weight: 326.328 g/mol	logS: -3.88163	SlogP: 1.54667	Reactive groups: 0

Topological Properties
Globularity: 0.0362087	Sterimol/B1: 3.31134	Sterimol/B2: 3.55565	Sterimol/B3: 3.92505
Sterimol/B4: 5.9172	Sterimol/L: 19.546

Surface and Volume Properties
Accessible surface: 590.678	Positive charged surface: 315.946	Negative charged surface: 274.732	Volume: 303.375
Hydrophobic surface: 434.05	Hydrophilic surface: 156.628

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:

MMs00840566
CHEMDIV-ZINC00211684