MMsINC Database Search


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MMsINC code: MMs01264234

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21NO5/c1-26-17-10-11-19(20(13-17)27-2)23-21(24)14-28-22(25)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,13H,12,14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.093 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.80315	SlogP: 3.58137	Reactive groups: 1

Topological Properties
Globularity: 0.0524662	Sterimol/B1: 2.13335	Sterimol/B2: 3.51754	Sterimol/B3: 5.10574
Sterimol/B4: 8.22715	Sterimol/L: 20.0065

Surface and Volume Properties
Accessible surface: 678.371	Positive charged surface: 457.055	Negative charged surface: 212.975	Volume: 359.875
Hydrophobic surface: 588.495	Hydrophilic surface: 89.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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.