MMsINC Database Search


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MMsINC code: MMs01498952

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C22H23NO6/c1-14-8-20(15(2)23(14)12-17-6-5-7-28-17)21(24)13-29-22(25)16-9-18(26-3)11-19(10-16)27-4/h5-11H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.775 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.4501	SlogP: 4.06954	Reactive groups: 0

Topological Properties
Globularity: 0.0331921	Sterimol/B1: 2.425	Sterimol/B2: 3.22088	Sterimol/B3: 4.89318
Sterimol/B4: 8.18031	Sterimol/L: 20.4857

Surface and Volume Properties
Accessible surface: 692.633	Positive charged surface: 446.374	Negative charged surface: 246.26	Volume: 379.25
Hydrophobic surface: 583.962	Hydrophilic surface: 108.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.