MMsINC Database Search


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MMsINC code: MMs01430490

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

o1nc(C)c(COc2ccc(cc2OC)C(OCc2ccccc2OCC)=O)c1C

InChI:

InChI=1/C23H25NO6/c1-5-27-20-9-7-6-8-18(20)13-29-23(25)17-10-11-21(22(12-17)26-4)28-14-19-15(2)24-30-16(19)3/h6-12H,5,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.475 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -5.05389	SlogP: 5.16754	Reactive groups: 0

Topological Properties
Globularity: 0.0460541	Sterimol/B1: 4.60976	Sterimol/B2: 4.61493	Sterimol/B3: 4.79722
Sterimol/B4: 7.38258	Sterimol/L: 21.1889

Surface and Volume Properties
Accessible surface: 746.778	Positive charged surface: 473	Negative charged surface: 273.777	Volume: 395.75
Hydrophobic surface: 639.134	Hydrophilic surface: 107.644

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.