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MMsINC code: MMs01467054

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

O(CCC(OCC(=O)NC1CCCC1)=O)c1cc(ccc1)C

InChI:

InChI=1/C17H23NO4/c1-13-5-4-8-15(11-13)21-10-9-17(20)22-12-16(19)18-14-6-2-3-7-14/h4-5,8,11,14H,2-3,6-7,9-10,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5639 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -3.32776	SlogP: 2.36592	Reactive groups: 1

Topological Properties
Globularity: 0.018535	Sterimol/B1: 2.38261	Sterimol/B2: 3.46852	Sterimol/B3: 3.55415
Sterimol/B4: 5.49068	Sterimol/L: 21.3384

Surface and Volume Properties
Accessible surface: 619.929	Positive charged surface: 421.659	Negative charged surface: 198.269	Volume: 307.5
Hydrophobic surface: 528.88	Hydrophilic surface: 91.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.