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MMsINC code: MMs03419943

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C)c1ccccc1\C=C/C(OCCN(CC)CC)=O

InChI:

InChI=1/C16H23NO3/c1-4-17(5-2)12-13-20-16(18)11-10-14-8-6-7-9-15(14)19-3/h6-11H,4-5,12-13H2,1-3H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1999 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -2.87512	SlogP: 2.5934	Reactive groups: 0

Topological Properties
Globularity: 0.0985214	Sterimol/B1: 2.5527	Sterimol/B2: 4.12815	Sterimol/B3: 5.26895
Sterimol/B4: 5.80449	Sterimol/L: 15.9204

Surface and Volume Properties
Accessible surface: 559.667	Positive charged surface: 416.732	Negative charged surface: 142.934	Volume: 291.625
Hydrophobic surface: 491.711	Hydrophilic surface: 67.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03419944
PUBCHEM-ZINC05856520