MMsINC Database Search


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MMsINC code: MMs01467543

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)c1c(C)c([nH]c1C)C(OCC)=O

InChI:

InChI=1/C20H24N2O6/c1-5-27-20(25)18-12(2)17(13(3)22-18)19(24)28-11-16(23)21-10-14-6-8-15(26-4)9-7-14/h6-9,22H,5,10-11H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3918 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -3.5364	SlogP: 2.55644	Reactive groups: 0

Topological Properties
Globularity: 0.0253108	Sterimol/B1: 2.6237	Sterimol/B2: 3.77337	Sterimol/B3: 5.08821
Sterimol/B4: 5.52725	Sterimol/L: 24.4501

Surface and Volume Properties
Accessible surface: 719.255	Positive charged surface: 485.57	Negative charged surface: 233.685	Volume: 366.25
Hydrophobic surface: 531.317	Hydrophilic surface: 187.938

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.