MMsINC Database Search


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MMsINC code: MMs01607612

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1[nH]c(C)c(C(OCC)=O)c1C

InChI:

InChI=1/C20H24N2O6/c1-5-26-15-10-8-7-9-14(15)22-16(23)11-28-20(25)18-12(3)17(13(4)21-18)19(24)27-6-2/h7-10,21H,5-6,11H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3064 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -3.91957	SlogP: 3.00244	Reactive groups: 0

Topological Properties
Globularity: 0.0262298	Sterimol/B1: 1.969	Sterimol/B2: 3.18893	Sterimol/B3: 4.62587
Sterimol/B4: 8.5506	Sterimol/L: 21.3918

Surface and Volume Properties
Accessible surface: 733.196	Positive charged surface: 477.984	Negative charged surface: 255.212	Volume: 367.375
Hydrophobic surface: 538.597	Hydrophilic surface: 194.599

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.