MMsINC Database Search


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MMsINC code: MMs01350162

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

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

InChI:

InChI=1/C20H24N2O6/c1-7-27-19(25)16-10(3)17(21-12(16)5)14(24)8-28-20(26)18-9(2)15(13(6)23)11(4)22-18/h21-22H,7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0313 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -3.02707	SlogP: 2.99548	Reactive groups: 0

Topological Properties
Globularity: 0.021557	Sterimol/B1: 2.11492	Sterimol/B2: 3.94006	Sterimol/B3: 5.01949
Sterimol/B4: 6.13404	Sterimol/L: 21.9395

Surface and Volume Properties
Accessible surface: 705.272	Positive charged surface: 434.075	Negative charged surface: 271.197	Volume: 369.375
Hydrophobic surface: 495.973	Hydrophilic surface: 209.299

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.