MMsINC Database Search


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MMsINC code: MMs00168450

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

o1c2c(cc1C(=O)NCC1(CCOCC1)c1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C23H25NO5/c1-26-19-8-7-17(14-20(19)27-2)23(9-11-28-12-10-23)15-24-22(25)21-13-16-5-3-4-6-18(16)29-21/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.446 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -5.50353	SlogP: 3.9282	Reactive groups: 0

Topological Properties
Globularity: 0.208106	Sterimol/B1: 2.55222	Sterimol/B2: 3.28296	Sterimol/B3: 6.67925
Sterimol/B4: 10.548	Sterimol/L: 15.386

Surface and Volume Properties
Accessible surface: 672.74	Positive charged surface: 482.921	Negative charged surface: 184.068	Volume: 378.875
Hydrophobic surface: 599.494	Hydrophilic surface: 73.246

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.