MMsINC Database Search


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MMsINC code: MMs01451344

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

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

InChI:

InChI=1/C21H23NO6/c1-25-17-10-16(11-18(26-2)20(17)27-3)21(24)28-13-19(23)22-9-8-14-6-4-5-7-15(14)12-22/h4-7,10-11H,8-9,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.581 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -3.9361	SlogP: 2.72047	Reactive groups: 0

Topological Properties
Globularity: 0.0368065	Sterimol/B1: 2.15189	Sterimol/B2: 3.32293	Sterimol/B3: 3.72352
Sterimol/B4: 9.41929	Sterimol/L: 19.4756

Surface and Volume Properties
Accessible surface: 681.151	Positive charged surface: 510.058	Negative charged surface: 171.094	Volume: 363.625
Hydrophobic surface: 586.999	Hydrophilic surface: 94.152

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.