MMsINC Database Search


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MMsINC code: MMs00701727

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(Cc1ccc(cc1)C(OC)=O)C(=O)CNC(=O)CNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O6/c1-14-3-7-16(8-4-14)20(26)23-11-18(24)22-12-19(25)29-13-15-5-9-17(10-6-15)21(27)28-2/h3-10H,11-13H2,1-2H3,(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1902 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.7353	SlogP: 1.63742	Reactive groups: 1

Topological Properties
Globularity: 0.0148389	Sterimol/B1: 2.4653	Sterimol/B2: 3.64402	Sterimol/B3: 3.75793
Sterimol/B4: 6.58537	Sterimol/L: 25.5615

Surface and Volume Properties
Accessible surface: 733.659	Positive charged surface: 466.001	Negative charged surface: 267.658	Volume: 373.125
Hydrophobic surface: 544.837	Hydrophilic surface: 188.822

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.