MMsINC Database Search


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MMsINC code: MMs01600781

Type: Neutral
Formula: C₂₀H₂₆N₂O₅

SMILES:

O(C)c1ccccc1CN(C(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C)C

InChI:

InChI=1/C20H26N2O5/c1-12-18(14(3)23)13(2)21-19(12)20(25)27-11-17(24)22(4)10-15-8-6-7-9-16(15)26-5/h6-9,14,21,23H,10-11H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8784 kcal/mol

Physical Properties
Molecular Weight: 374.437 g/mol	logS: -2.8197	SlogP: 2.87074	Reactive groups: 0

Topological Properties
Globularity: 0.046569	Sterimol/B1: 2.14529	Sterimol/B2: 2.78203	Sterimol/B3: 4.91796
Sterimol/B4: 7.78878	Sterimol/L: 19.3885

Surface and Volume Properties
Accessible surface: 669.368	Positive charged surface: 473.917	Negative charged surface: 195.451	Volume: 367
Hydrophobic surface: 507.039	Hydrophilic surface: 162.329

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.