MMsINC Database Search


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MMsINC code: MMs01547909

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)C(OC(=O)c1n(ccc1)C)c1ccccc1

InChI:

InChI=1/C22H22N2O4/c1-3-27-19-14-8-7-12-17(19)23-21(25)20(16-10-5-4-6-11-16)28-22(26)18-13-9-15-24(18)2/h4-15,20H,3H2,1-2H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2512 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.39868	SlogP: 4.4153	Reactive groups: 0

Topological Properties
Globularity: 0.0773478	Sterimol/B1: 3.48634	Sterimol/B2: 4.62861	Sterimol/B3: 4.76807
Sterimol/B4: 8.18524	Sterimol/L: 17.671

Surface and Volume Properties
Accessible surface: 658.584	Positive charged surface: 406.146	Negative charged surface: 252.439	Volume: 371.75
Hydrophobic surface: 558.326	Hydrophilic surface: 100.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.