MMsINC Database Search


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MMsINC code: MMs01460243

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1ccc(OC)cc1OC)=O)cccc2

InChI:

InChI=1/C22H21NO6/c1-26-16-8-9-18(20(12-16)28-3)23-21(24)13-29-22(25)17-10-14-6-4-5-7-15(14)11-19(17)27-2/h4-12H,13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.233 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.79206	SlogP: 3.6611	Reactive groups: 0

Topological Properties
Globularity: 0.0145917	Sterimol/B1: 2.51525	Sterimol/B2: 2.85979	Sterimol/B3: 3.90311
Sterimol/B4: 8.99973	Sterimol/L: 18.8802

Surface and Volume Properties
Accessible surface: 687.005	Positive charged surface: 492.433	Negative charged surface: 185.473	Volume: 369.625
Hydrophobic surface: 591.764	Hydrophilic surface: 95.241

Pharmacophoric Properties
Hydrogen bond donors: 1	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.