MMsINC Database Search


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MMsINC code: MMs00522670

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O1CCN(CC1COc1ccccc1)C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H23NO5/c1-23-18-9-8-15(12-19(18)24-2)20(22)21-10-11-25-17(13-21)14-26-16-6-4-3-5-7-16/h3-9,12,17H,10-11,13-14H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.549 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.66198	SlogP: 2.6238	Reactive groups: 0

Topological Properties
Globularity: 0.0530356	Sterimol/B1: 2.25602	Sterimol/B2: 3.51644	Sterimol/B3: 4.46127
Sterimol/B4: 7.38679	Sterimol/L: 20.4271

Surface and Volume Properties
Accessible surface: 653.37	Positive charged surface: 475.993	Negative charged surface: 177.377	Volume: 341.625
Hydrophobic surface: 588.051	Hydrophilic surface: 65.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.