MMsINC Database Search


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MMsINC code: MMs01467462

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(OCC)=O)CC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1493 kcal/mol

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

Topological Properties
Globularity: 0.0561165	Sterimol/B1: 3.25524	Sterimol/B2: 3.55529	Sterimol/B3: 5.0743
Sterimol/B4: 6.05851	Sterimol/L: 21.8324

Surface and Volume Properties
Accessible surface: 716.874	Positive charged surface: 440.646	Negative charged surface: 276.228	Volume: 370.125
Hydrophobic surface: 504.838	Hydrophilic surface: 212.036

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.