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MMsINC code: MMs03026210

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

Oc1ccc(cc1CC)C(=O)CC[NH+]1CCCCC1

InChI:

InChI=1/C16H23NO2/c1-2-13-12-14(6-7-15(13)18)16(19)8-11-17-9-4-3-5-10-17/h6-7,12,18H,2-5,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5615 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.5131	SlogP: 1.59617	Reactive groups: 0

Topological Properties
Globularity: 0.0395195	Sterimol/B1: 2.24808	Sterimol/B2: 2.82582	Sterimol/B3: 4.25617
Sterimol/B4: 5.52591	Sterimol/L: 16.9813

Surface and Volume Properties
Accessible surface: 532.452	Positive charged surface: 391.531	Negative charged surface: 140.92	Volume: 283.125
Hydrophobic surface: 423.141	Hydrophilic surface: 109.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03026209
PUBCHEM-ZINC03627429