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MMsINC code: MMs03169618

Type: Neutral
Formula: C₁₄H₂₃NO₂

SMILES:

O(CC(O)CN(CC)CC)c1ccccc1C

InChI:

InChI=1/C14H23NO2/c1-4-15(5-2)10-13(16)11-17-14-9-7-6-8-12(14)3/h6-9,13,16H,4-5,10-11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9523 kcal/mol

Physical Properties
Molecular Weight: 237.343 g/mol	logS: -1.9455	SlogP: 2.07652	Reactive groups: 0

Topological Properties
Globularity: 0.066549	Sterimol/B1: 2.31663	Sterimol/B2: 2.92302	Sterimol/B3: 4.15497
Sterimol/B4: 6.22655	Sterimol/L: 14.9582

Surface and Volume Properties
Accessible surface: 513.484	Positive charged surface: 361.675	Negative charged surface: 151.809	Volume: 258.875
Hydrophobic surface: 432.745	Hydrophilic surface: 80.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03169619
PUBCHEM-ZINC04775521