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MMsINC code: MMs01755834

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(cc(CC)c(O)c2)C(=O)C(c2cc3OCCOc3cc2)=C1CCC

InChI:

InChI=1/C22H22O5/c1-3-5-18-21(14-6-7-17-20(11-14)26-9-8-25-17)22(24)15-10-13(4-2)16(23)12-19(15)27-18/h6-7,10-12,23H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4989 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.84577	SlogP: 4.51227	Reactive groups: 1

Topological Properties
Globularity: 0.0621454	Sterimol/B1: 2.35196	Sterimol/B2: 3.00343	Sterimol/B3: 4.83532
Sterimol/B4: 8.84767	Sterimol/L: 17.4615

Surface and Volume Properties
Accessible surface: 627.862	Positive charged surface: 430.388	Negative charged surface: 197.475	Volume: 348.625
Hydrophobic surface: 491.268	Hydrophilic surface: 136.594

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: no related molecules available.