MMsINC Database Search


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

MMsINC code: MMs01958181

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)Nc1ccc(NC(=O)C)cc1)c2

InChI:

InChI=1/C21H22N2O6/c1-12(24)22-13-4-6-14(7-5-13)23-19(27)11-28-15-8-16(25)20-17(26)10-21(2,3)29-18(20)9-15/h4-9,25H,10-11H2,1-3H3,(H,22,24)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.601 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.31966	SlogP: 3.1119	Reactive groups: 0

Topological Properties
Globularity: 0.023429	Sterimol/B1: 2.89048	Sterimol/B2: 3.4349	Sterimol/B3: 3.96248
Sterimol/B4: 6.33742	Sterimol/L: 22.0535

Surface and Volume Properties
Accessible surface: 680.767	Positive charged surface: 428.997	Negative charged surface: 251.771	Volume: 365.125
Hydrophobic surface: 459.482	Hydrophilic surface: 221.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.