MMsINC Database Search


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

ASINEX-ZINC04511525

MMsINC code: MMs00346122

Type: Neutral
Formula: C₂₂H₂₅NO₇

SMILES:

O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1Oc1ccc(OC)cc1

InChI:

InChI=1/C22H25NO7/c1-13(24)23-18-19(25)20-17(12-27-21(30-20)14-6-4-3-5-7-14)29-22(18)28-16-10-8-15(26-2)9-11-16/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)/t17-,18+,19-,20+,21+,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.096 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.442 g/mol	logS: -3.71799	SlogP: 1.8742	Reactive groups: 0

Topological Properties
Globularity: 0.149284	Sterimol/B1: 2.51831	Sterimol/B2: 3.22653	Sterimol/B3: 6.58937
Sterimol/B4: 7.93482	Sterimol/L: 17.5299

Surface and Volume Properties
Accessible surface: 653.016	Positive charged surface: 438.453	Negative charged surface: 214.563	Volume: 383.375
Hydrophobic surface: 552.795	Hydrophilic surface: 100.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.