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MMsINC code: MMs02639443

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCCC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H25NO2/c1-13(2)14-5-7-16(8-6-14)19-12-15(18)11-17-9-3-4-10-17/h5-8,13,15,18H,3-4,9-12H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2243 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -3.16296	SlogP: 1.2284	Reactive groups: 0

Topological Properties
Globularity: 0.0396058	Sterimol/B1: 2.28827	Sterimol/B2: 3.18133	Sterimol/B3: 4.47992
Sterimol/B4: 4.94903	Sterimol/L: 18.1287

Surface and Volume Properties
Accessible surface: 556.671	Positive charged surface: 432.324	Negative charged surface: 124.347	Volume: 291.5
Hydrophobic surface: 465.156	Hydrophilic surface: 91.515

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

MMs02639442
PUBCHEM-ZINC00206955