MMsINC Database Search


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MMsINC code: MMs01720477

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)COC(=O)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C22H22N2O4/c1-27-20-9-5-4-8-19(20)24-21(25)13-28-22(26)14-10-11-18-16(12-14)15-6-2-3-7-17(15)23-18/h4-5,8-12,23H,2-3,6-7,13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0471 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.19213	SlogP: 3.85074	Reactive groups: 0

Topological Properties
Globularity: 0.011601	Sterimol/B1: 2.35643	Sterimol/B2: 2.54707	Sterimol/B3: 3.8665
Sterimol/B4: 6.99409	Sterimol/L: 21.1668

Surface and Volume Properties
Accessible surface: 670.243	Positive charged surface: 467.39	Negative charged surface: 196.327	Volume: 361.25
Hydrophobic surface: 554.785	Hydrophilic surface: 115.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.