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MMsINC code: MMs02848112

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O(C(=O)C(O)(C(C)=C)c1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C17H23NO3/c1-13(2)17(20,14-7-5-4-6-8-14)16(19)21-15-9-11-18(3)12-10-15/h4-8,15,20H,1,9-12H2,2-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6342 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -2.52752	SlogP: 2.3992	Reactive groups: 0

Topological Properties
Globularity: 0.103131	Sterimol/B1: 2.21812	Sterimol/B2: 2.98566	Sterimol/B3: 5.04226
Sterimol/B4: 7.4494	Sterimol/L: 15.7589

Surface and Volume Properties
Accessible surface: 542.809	Positive charged surface: 388.282	Negative charged surface: 154.527	Volume: 296.875
Hydrophobic surface: 467.048	Hydrophilic surface: 75.761

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

MMs02848113
PUBCHEM-ZINC02009194