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MMsINC code: MMs01852132

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1C=C(Oc2ccccc2OCC)C(=O)c2c1c(CN1CCCC1)c(O)cc2

InChI:

InChI=1/C22H23NO5/c1-2-26-18-7-3-4-8-19(18)28-20-14-27-22-15(21(20)25)9-10-17(24)16(22)13-23-11-5-6-12-23/h3-4,7-10,14,24H,2,5-6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.906 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.74	SlogP: 4.1486	Reactive groups: 1

Topological Properties
Globularity: 0.0823521	Sterimol/B1: 2.32576	Sterimol/B2: 2.85066	Sterimol/B3: 5.07805
Sterimol/B4: 8.01838	Sterimol/L: 16.9602

Surface and Volume Properties
Accessible surface: 657.515	Positive charged surface: 447.058	Negative charged surface: 210.458	Volume: 364.5
Hydrophobic surface: 547.923	Hydrophilic surface: 109.592

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

MMs01852133
IBS-ZINC02401668