MMsINC Database Search


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

MMsINC code: MMs01430113

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C17H17NO6/c1-23-13-5-2-11(3-6-13)9-18-16(21)10-24-17(22)14-7-4-12(19)8-15(14)20/h2-8,19-20H,9-10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2585 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.03356	SlogP: 1.846	Reactive groups: 0

Topological Properties
Globularity: 0.0270778	Sterimol/B1: 2.95145	Sterimol/B2: 3.4166	Sterimol/B3: 4.47343
Sterimol/B4: 4.91459	Sterimol/L: 21.0661

Surface and Volume Properties
Accessible surface: 613.659	Positive charged surface: 405.003	Negative charged surface: 208.656	Volume: 303.625
Hydrophobic surface: 419.058	Hydrophilic surface: 194.601

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.