MMsINC Database Search


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MMsINC code: MMs00810549

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O(Cc1ccc(cc1)C(OCC)=O)C(=O)CNC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C22H24N2O6/c1-2-29-22(28)18-10-8-17(9-11-18)15-30-21(27)14-24-20(26)13-23-19(25)12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9183 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -4.65006	SlogP: 1.64797	Reactive groups: 1

Topological Properties
Globularity: 0.0186179	Sterimol/B1: 2.35878	Sterimol/B2: 3.55207	Sterimol/B3: 3.73509
Sterimol/B4: 6.42989	Sterimol/L: 27.2927

Surface and Volume Properties
Accessible surface: 774.67	Positive charged surface: 498.818	Negative charged surface: 275.851	Volume: 393.25
Hydrophobic surface: 563.729	Hydrophilic surface: 210.941

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.