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MMsINC code: MMs00264859

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(C(=O)c1[nH]c(C)c(CN(C(=O)CCCC(O)=O)c2ccccc2)c1C)CC

InChI:

InChI=1/C21H26N2O5/c1-4-28-21(27)20-14(2)17(15(3)22-20)13-23(16-9-6-5-7-10-16)18(24)11-8-12-19(25)26/h5-7,9-10,22H,4,8,11-13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3362 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -2.98927	SlogP: 3.86274	Reactive groups: 0

Topological Properties
Globularity: 0.125532	Sterimol/B1: 3.0417	Sterimol/B2: 4.93055	Sterimol/B3: 5.81241
Sterimol/B4: 7.53291	Sterimol/L: 17.639

Surface and Volume Properties
Accessible surface: 670.254	Positive charged surface: 455.297	Negative charged surface: 214.957	Volume: 376.25
Hydrophobic surface: 459.241	Hydrophilic surface: 211.013

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00264860
ASINEX-ZINC02191967