MMsINC Database Search


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MMsINC code: MMs01452166

Type: Neutral
Formula: C₂₁H₂₅NO₇

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

InChI=1/C21H25NO7/c1-5-28-16-8-6-15(7-9-16)22-19(23)13-29-20(24)12-14-10-17(25-2)21(27-4)18(11-14)26-3/h6-11H,5,12-13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.878 kcal/mol

Physical Properties
Molecular Weight: 403.431 g/mol	logS: -4.35324	SlogP: 2.83547	Reactive groups: 1

Topological Properties
Globularity: 0.0217528	Sterimol/B1: 2.75512	Sterimol/B2: 4.20429	Sterimol/B3: 5.83239
Sterimol/B4: 5.9874	Sterimol/L: 24.2306

Surface and Volume Properties
Accessible surface: 739.679	Positive charged surface: 567.936	Negative charged surface: 171.743	Volume: 381.25
Hydrophobic surface: 603.364	Hydrophilic surface: 136.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.