MMsINC Database Search


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MMsINC code: MMs01436027

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)CNC(=O)c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.149 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.98074	SlogP: 2.66932	Reactive groups: 1

Topological Properties
Globularity: 0.00454951	Sterimol/B1: 2.37846	Sterimol/B2: 2.50747	Sterimol/B3: 3.24353
Sterimol/B4: 8.46561	Sterimol/L: 21.5573

Surface and Volume Properties
Accessible surface: 700.129	Positive charged surface: 425.822	Negative charged surface: 274.308	Volume: 368.625
Hydrophobic surface: 527.027	Hydrophilic surface: 173.102

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.