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MMsINC code: MMs02180993

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C)c1cc(ccc1O)CCC1N(CCc2c1cc(O)c(OC)c2)C

InChI:

InChI=1/C20H25NO4/c1-21-9-8-14-11-20(25-3)18(23)12-15(14)16(21)6-4-13-5-7-17(22)19(10-13)24-2/h5,7,10-12,16,22-23H,4,6,8-9H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.098 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -2.8482	SlogP: 3.37224	Reactive groups: 0

Topological Properties
Globularity: 0.0935645	Sterimol/B1: 2.29984	Sterimol/B2: 3.07961	Sterimol/B3: 4.07626
Sterimol/B4: 9.56585	Sterimol/L: 15.5526

Surface and Volume Properties
Accessible surface: 601.349	Positive charged surface: 470.018	Negative charged surface: 131.33	Volume: 338.25
Hydrophobic surface: 486.201	Hydrophilic surface: 115.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02180994
MDPI-ZINC03847475