MMsINC Database Search


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MMsINC code: MMs01601504

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O(C)c1ccc(OC)cc1C(OCC(=O)NCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C21H24N2O6/c1-13-6-5-7-17(14(13)2)23-19(24)11-22-20(25)12-29-21(26)16-10-15(27-3)8-9-18(16)28-4/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.233 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.67076	SlogP: 2.23234	Reactive groups: 0

Topological Properties
Globularity: 0.00881834	Sterimol/B1: 2.34216	Sterimol/B2: 3.38447	Sterimol/B3: 5.45763
Sterimol/B4: 6.36709	Sterimol/L: 21.6961

Surface and Volume Properties
Accessible surface: 714.826	Positive charged surface: 504.312	Negative charged surface: 210.514	Volume: 377.5
Hydrophobic surface: 576.463	Hydrophilic surface: 138.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.