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MMsINC code: MMs01853920

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1c2c(ccc(O)c2CN2CCCC2)C(=O)C(Oc2ccccc2OC)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.848 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.71895	SlogP: 4.1486	Reactive groups: 1

Topological Properties
Globularity: 0.112615	Sterimol/B1: 2.53029	Sterimol/B2: 4.1623	Sterimol/B3: 6.424
Sterimol/B4: 6.75243	Sterimol/L: 16.2114

Surface and Volume Properties
Accessible surface: 635.943	Positive charged surface: 437.199	Negative charged surface: 198.744	Volume: 362
Hydrophobic surface: 544.16	Hydrophilic surface: 91.783

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

MMs01853921
IBS-ZINC02407013