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MMsINC code: MMs02359366

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

OC(=O)C1CCCCC1C(=O)NCc1cc(ccc1C)C

InChI:

InChI=1/C17H23NO3/c1-11-7-8-12(2)13(9-11)10-18-16(19)14-5-3-4-6-15(14)17(20)21/h7-9,14-15H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5579 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.57047	SlogP: 3.07704	Reactive groups: 0

Topological Properties
Globularity: 0.0963695	Sterimol/B1: 2.4456	Sterimol/B2: 3.4298	Sterimol/B3: 5.09122
Sterimol/B4: 6.00281	Sterimol/L: 14.7769

Surface and Volume Properties
Accessible surface: 542.784	Positive charged surface: 359.752	Negative charged surface: 183.032	Volume: 291.5
Hydrophobic surface: 431.963	Hydrophilic surface: 110.821

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02359367
NCID-ZINC01740989