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MMsINC code: MMs03306453

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O(C(=O)C(CO)c1ccccc1)C1C2N(C(CC1)CC2)C

InChI:

InChI=1/C17H23NO3/c1-18-13-7-9-15(18)16(10-8-13)21-17(20)14(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5508 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -2.50275	SlogP: 1.9309	Reactive groups: 0

Topological Properties
Globularity: 0.126925	Sterimol/B1: 2.50704	Sterimol/B2: 3.42504	Sterimol/B3: 5.3301
Sterimol/B4: 5.73485	Sterimol/L: 15.184

Surface and Volume Properties
Accessible surface: 531.483	Positive charged surface: 392.202	Negative charged surface: 139.281	Volume: 291.75
Hydrophobic surface: 467.732	Hydrophilic surface: 63.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03306454
PUBCHEM-ZINC05557958