MMsINC Database Search


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

MMsINC code: MMs02245734

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(N1C(=O)c2c(cccc2)C1=O)CO

InChI:

InChI=1/C19H18N2O5/c1-26-13-8-6-12(7-9-13)10-20-17(23)16(11-22)21-18(24)14-4-2-3-5-15(14)19(21)25/h2-9,16,22H,10-11H2,1H3,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2742 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.72304	SlogP: 1.2349	Reactive groups: 0

Topological Properties
Globularity: 0.0503456	Sterimol/B1: 3.6824	Sterimol/B2: 3.76706	Sterimol/B3: 3.77203
Sterimol/B4: 4.84273	Sterimol/L: 20.0778

Surface and Volume Properties
Accessible surface: 618.543	Positive charged surface: 398.977	Negative charged surface: 219.566	Volume: 325
Hydrophobic surface: 472.374	Hydrophilic surface: 146.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.