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MMsINC code: MMs02346218

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(C(=O)C(NC(=O)Cc1ccc(N)cc1)CCC(OCC)=O)CC

InChI:

InChI=1/C17H24N2O5/c1-3-23-16(21)10-9-14(17(22)24-4-2)19-15(20)11-12-5-7-13(18)8-6-12/h5-8,14H,3-4,9-11,18H2,1-2H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6753 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -2.86781	SlogP: 1.20247	Reactive groups: 1

Topological Properties
Globularity: 0.0518898	Sterimol/B1: 2.2023	Sterimol/B2: 2.99448	Sterimol/B3: 4.18045
Sterimol/B4: 12.1559	Sterimol/L: 18.1409

Surface and Volume Properties
Accessible surface: 666.839	Positive charged surface: 466.858	Negative charged surface: 199.981	Volume: 329.5
Hydrophobic surface: 458.723	Hydrophilic surface: 208.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.