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MMsINC code: MMs02893807

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O=C1N(Cc2c(CC1NC(OC(C)(C)C)=O)cccc2)CC(O)=O

InChI:

InChI=1/C17H22N2O5/c1-17(2,3)24-16(23)18-13-8-11-6-4-5-7-12(11)9-19(15(13)22)10-14(20)21/h4-7,13H,8-10H2,1-3H3,(H,18,23)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.18 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.83575	SlogP: 1.81557	Reactive groups: 0

Topological Properties
Globularity: 0.15003	Sterimol/B1: 3.00446	Sterimol/B2: 4.87831	Sterimol/B3: 5.81783
Sterimol/B4: 7.02813	Sterimol/L: 13.3075

Surface and Volume Properties
Accessible surface: 576.973	Positive charged surface: 369.804	Negative charged surface: 207.169	Volume: 311.625
Hydrophobic surface: 376.009	Hydrophilic surface: 200.964

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02893808
PUBCHEM-ZINC02526799