MMsINC Database Search


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MMsINC code: MMs01388984

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O(C(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2cc(cc(c2)C)C)cc1)CC

InChI:

InChI=1/C22H24N2O6/c1-4-29-22(28)16-5-7-18(8-6-16)24-19(25)13-30-20(26)12-23-21(27)17-10-14(2)9-15(3)11-17/h5-11H,4,12-13H2,1-3H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.684 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -5.59239	SlogP: 2.39184	Reactive groups: 1

Topological Properties
Globularity: 0.00733732	Sterimol/B1: 2.53333	Sterimol/B2: 3.70347	Sterimol/B3: 4.48819
Sterimol/B4: 4.51384	Sterimol/L: 26.5152

Surface and Volume Properties
Accessible surface: 768.015	Positive charged surface: 484.18	Negative charged surface: 283.835	Volume: 391.125
Hydrophobic surface: 566.565	Hydrophilic surface: 201.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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.