MMsINC Database Search


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

MMsINC code: MMs01455212

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2cccc(C)c2O)ccc1

InChI:

InChI=1/C17H17NO5/c1-11-5-3-8-14(16(11)20)17(21)23-10-15(19)18-12-6-4-7-13(9-12)22-2/h3-9,20H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3479 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.61194	SlogP: 2.50472	Reactive groups: 0

Topological Properties
Globularity: 0.0148605	Sterimol/B1: 2.80198	Sterimol/B2: 3.12557	Sterimol/B3: 3.47543
Sterimol/B4: 5.05181	Sterimol/L: 20.0409

Surface and Volume Properties
Accessible surface: 585.286	Positive charged surface: 383.204	Negative charged surface: 202.081	Volume: 293.25
Hydrophobic surface: 460.749	Hydrophilic surface: 124.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.