MMsINC Database Search


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MMsINC code: MMs01547908

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5373 kcal/mol

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

Topological Properties
Globularity: 0.171695	Sterimol/B1: 2.33443	Sterimol/B2: 5.10329	Sterimol/B3: 6.17013
Sterimol/B4: 7.45274	Sterimol/L: 17.1533

Surface and Volume Properties
Accessible surface: 673.543	Positive charged surface: 408.681	Negative charged surface: 264.862	Volume: 370.75
Hydrophobic surface: 568.576	Hydrophilic surface: 104.967

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.