MMsINC Database Search


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MMsINC code: MMs01546753

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)C(C(=O)c1[nH]c(C)c(C(OC)=O)c1C
)C

InChI:

InChI=1/C20H24N2O6/c1-8-14(12(5)23)10(3)22-17(8)20(26)28-13(6)18(24)16-9(2)15(11(4)21-16)19(25)27-7/h13,21-22H,1-7H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7936 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -3.02707	SlogP: 2.99388	Reactive groups: 0

Topological Properties
Globularity: 0.0427893	Sterimol/B1: 2.4726	Sterimol/B2: 3.48761	Sterimol/B3: 4.78462
Sterimol/B4: 7.0308	Sterimol/L: 20.3436

Surface and Volume Properties
Accessible surface: 690.639	Positive charged surface: 426.264	Negative charged surface: 264.375	Volume: 368.125
Hydrophobic surface: 497.348	Hydrophilic surface: 193.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.