MMsINC Database Search


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MMsINC code: MMs01369976

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N1CCc2c(C1)cccc2)=O

InChI:

InChI=1/C22H25NO6/c1-26-18-10-15(11-19(27-2)22(18)28-3)12-21(25)29-14-20(24)23-9-8-16-6-4-5-7-17(16)13-23/h4-7,10-11H,8-9,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.098 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -3.99757	SlogP: 2.64934	Reactive groups: 1

Topological Properties
Globularity: 0.0719489	Sterimol/B1: 2.49359	Sterimol/B2: 2.97687	Sterimol/B3: 5.67522
Sterimol/B4: 8.72026	Sterimol/L: 19.8147

Surface and Volume Properties
Accessible surface: 716.696	Positive charged surface: 545.844	Negative charged surface: 170.851	Volume: 379.375
Hydrophobic surface: 624.634	Hydrophilic surface: 92.062

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.