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MMsINC code: MMs02043848

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

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

InChI:

InChI=1/C23H23NO5/c1-28-23(27)16-7-5-15(6-8-16)13-20-21(26)17-9-10-19(25)18(22(17)29-20)14-24-11-3-2-4-12-24/h5-10,13,25H,2-4,11-12,14H2,1H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.651 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -5.19387	SlogP: 4.0473	Reactive groups: 1

Topological Properties
Globularity: 0.0948266	Sterimol/B1: 3.15097	Sterimol/B2: 4.82609	Sterimol/B3: 5.23205
Sterimol/B4: 7.73845	Sterimol/L: 17.2636

Surface and Volume Properties
Accessible surface: 646.269	Positive charged surface: 440.891	Negative charged surface: 205.378	Volume: 374.25
Hydrophobic surface: 514.976	Hydrophilic surface: 131.293

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

MMs02043849
IFLAB-ZINC04339599