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MMsINC code: MMs02043851

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O\1c2c(ccc(O)c2CN2CCCCC2)C(=O)/C/1=C/c1ccc(OCC)cc1

InChI:

InChI=1/C23H25NO4/c1-2-27-17-8-6-16(7-9-17)14-21-22(26)18-10-11-20(25)19(23(18)28-21)15-24-12-4-3-5-13-24/h6-11,14,25H,2-5,12-13,15H2,1H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4639 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.18973	SlogP: 4.6594	Reactive groups: 1

Topological Properties
Globularity: 0.0865999	Sterimol/B1: 2.99053	Sterimol/B2: 4.94215	Sterimol/B3: 4.96425
Sterimol/B4: 7.97192	Sterimol/L: 17.1193

Surface and Volume Properties
Accessible surface: 651.53	Positive charged surface: 441.457	Negative charged surface: 210.073	Volume: 371.375
Hydrophobic surface: 528.986	Hydrophilic surface: 122.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02043852
IFLAB-ZINC04339602