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MMsINC code: MMs00888935

Type: Neutral
Formula: C₁₇H₂₃N₃O₅

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H23N3O5/c1-17(2,3)25-16(24)20-10-8-19(9-11-20)15(23)18-13-6-4-12(5-7-13)14(21)22/h4-7H,8-11H2,1-3H3,(H,18,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.624 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -2.56547	SlogP: 2.4694	Reactive groups: 0

Topological Properties
Globularity: 0.0313135	Sterimol/B1: 2.30689	Sterimol/B2: 4.07489	Sterimol/B3: 4.19701
Sterimol/B4: 4.81993	Sterimol/L: 19.8724

Surface and Volume Properties
Accessible surface: 619.109	Positive charged surface: 429.691	Negative charged surface: 189.418	Volume: 326.625
Hydrophobic surface: 417.435	Hydrophilic surface: 201.674

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

MMs00888936
CHEMDIV-ZINC02908102