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MMsINC code: MMs03167559

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCCC(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C17H24N2O5/c1-12(2)10-14(16(21)22)19-15(20)8-9-18-17(23)24-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7688 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.21758	SlogP: 2.1848	Reactive groups: 0

Topological Properties
Globularity: 0.0373397	Sterimol/B1: 2.23166	Sterimol/B2: 3.3114	Sterimol/B3: 4.79234
Sterimol/B4: 6.70779	Sterimol/L: 19.9306

Surface and Volume Properties
Accessible surface: 653.015	Positive charged surface: 423.189	Negative charged surface: 229.826	Volume: 327.75
Hydrophobic surface: 422.51	Hydrophilic surface: 230.505

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03167560
PUBCHEM-ZINC04761994