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MMsINC code: MMs03023284

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

Oc1ccc(cc1)C(O)C([NH+]1CCC(CC1)CC)C

InChI:

InChI=1/C16H25NO2/c1-3-13-8-10-17(11-9-13)12(2)16(19)14-4-6-15(18)7-5-14/h4-7,12-13,16,18-19H,3,8-11H2,1-2H3/p+1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.101 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.77925	SlogP: 1.6145	Reactive groups: 0

Topological Properties
Globularity: 0.0690743	Sterimol/B1: 2.65291	Sterimol/B2: 3.3805	Sterimol/B3: 3.53663
Sterimol/B4: 4.83518	Sterimol/L: 17.3141

Surface and Volume Properties
Accessible surface: 522.418	Positive charged surface: 384.557	Negative charged surface: 137.86	Volume: 289.5
Hydrophobic surface: 400.107	Hydrophilic surface: 122.311

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

search links for this molecule:

Parent related molecule:

MMs03023283
PUBCHEM-ZINC03616707