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MMsINC code: MMs02314034

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

Oc1ccc2c(cccc2)c1CN(CC(O)C)CC(O)C

InChI:

InChI=1/C17H23NO3/c1-12(19)9-18(10-13(2)20)11-16-15-6-4-3-5-14(15)7-8-17(16)21/h3-8,12-13,19-21H,9-11H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.168 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.0216	SlogP: 2.3754	Reactive groups: 0

Topological Properties
Globularity: 0.181724	Sterimol/B1: 2.12454	Sterimol/B2: 2.36587	Sterimol/B3: 5.32541
Sterimol/B4: 8.48459	Sterimol/L: 13.6464

Surface and Volume Properties
Accessible surface: 519.394	Positive charged surface: 342.122	Negative charged surface: 170.303	Volume: 292.25
Hydrophobic surface: 379.089	Hydrophilic surface: 140.305

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs02314035
NCID-ZINC01679457