MMsINC Database Search


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

MMsINC code: MMs03953811

Type: Ionized
Formula: C₂₁H₁₆NO₅-

SMILES:

O(C(=O)C(NC(=O)c1ccccc1C(=O)[O-])c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C21H17NO5/c1-27-21(26)18(15-11-10-13-6-2-3-7-14(13)12-15)22-19(23)16-8-4-5-9-17(16)20(24)25/h2-12,18H,1H3,(H,22,23)(H,24,25)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1135 kcal/mol

Physical Properties
Molecular Weight: 362.361 g/mol	logS: -5.81481	SlogP: 1.9429	Reactive groups: 0

Topological Properties
Globularity: 0.106557	Sterimol/B1: 2.13837	Sterimol/B2: 3.45777	Sterimol/B3: 4.41579
Sterimol/B4: 10.1959	Sterimol/L: 15.9335

Surface and Volume Properties
Accessible surface: 616.048	Positive charged surface: 335.379	Negative charged surface: 269.53	Volume: 334.875
Hydrophobic surface: 494.555	Hydrophilic surface: 121.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03953810
VITASM-ZINC04600543