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MMsINC code: MMs02176004

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(C)c1ccc(cc1O)CNCCc1ccc(O)cc1

InChI:

InChI=1/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8918 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.28123	SlogP: 2.70507	Reactive groups: 0

Topological Properties
Globularity: 0.0261164	Sterimol/B1: 2.57586	Sterimol/B2: 2.67202	Sterimol/B3: 3.83723
Sterimol/B4: 5.4153	Sterimol/L: 19.0772

Surface and Volume Properties
Accessible surface: 557.916	Positive charged surface: 390.47	Negative charged surface: 167.445	Volume: 274.125
Hydrophobic surface: 428.1	Hydrophilic surface: 129.816

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02176005
MDPI-ZINC01713519