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MMsINC code: MMs01971591

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O\1c2c(C(=O)/C/1=C\c1ccc(OC)cc1)c(cc(O)c2CN1CCCC1)C

InChI:

InChI=1/C22H23NO4/c1-14-11-18(24)17(13-23-9-3-4-10-23)22-20(14)21(25)19(27-22)12-15-5-7-16(26-2)8-6-15/h5-8,11-12,24H,3-4,9-10,13H2,1-2H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.134 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.13467	SlogP: 4.18762	Reactive groups: 1

Topological Properties
Globularity: 0.0636806	Sterimol/B1: 2.34732	Sterimol/B2: 3.45753	Sterimol/B3: 3.76002
Sterimol/B4: 10.6326	Sterimol/L: 14.7276

Surface and Volume Properties
Accessible surface: 620.598	Positive charged surface: 428.765	Negative charged surface: 191.832	Volume: 353.625
Hydrophobic surface: 535.945	Hydrophilic surface: 84.653

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

MMs01971592
IBS-ZINC06764261