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MMsINC code: MMs01649160

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C(=O)CCC(=O)NC1CCCc2c1cccc2)CC

InChI:

InChI=1/C16H21NO3/c1-2-20-16(19)11-10-15(18)17-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,14H,2,5,7,9-11H2,1H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0314 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.93109	SlogP: 2.61897	Reactive groups: 1

Topological Properties
Globularity: 0.0319922	Sterimol/B1: 2.75611	Sterimol/B2: 3.50996	Sterimol/B3: 4.99481
Sterimol/B4: 4.99816	Sterimol/L: 17.4097

Surface and Volume Properties
Accessible surface: 544.502	Positive charged surface: 379.974	Negative charged surface: 164.528	Volume: 275.875
Hydrophobic surface: 443.753	Hydrophilic surface: 100.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.