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MMsINC code: MMs00612086

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C16H21NO3/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(19)20/h7-10,13-14H,2-6H2,1H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9426 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.66773	SlogP: 3.07847	Reactive groups: 0

Topological Properties
Globularity: 0.057755	Sterimol/B1: 3.12841	Sterimol/B2: 3.71692	Sterimol/B3: 4.41576
Sterimol/B4: 5.08578	Sterimol/L: 16.2216

Surface and Volume Properties
Accessible surface: 524.55	Positive charged surface: 358.23	Negative charged surface: 166.32	Volume: 273.625
Hydrophobic surface: 399.643	Hydrophilic surface: 124.907

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

MMs00612087
CHEMBRIDGE-ZINC00398141