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MMsINC code: MMs01795727

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OCc3ccccc3C)c2C)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C22H22O5/c1-13-6-4-5-7-16(13)12-26-19-10-8-17-14(2)18(9-11-20(23)24)22(25)27-21(17)15(19)3/h4-8,10H,9,11-12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7227 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.32334	SlogP: 4.70614	Reactive groups: 0

Topological Properties
Globularity: 0.0200711	Sterimol/B1: 1.99721	Sterimol/B2: 3.07483	Sterimol/B3: 3.37794
Sterimol/B4: 7.2313	Sterimol/L: 20.3203

Surface and Volume Properties
Accessible surface: 628.863	Positive charged surface: 359.023	Negative charged surface: 269.84	Volume: 351.625
Hydrophobic surface: 482.628	Hydrophilic surface: 146.235

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01795728
IBS-ZINC02150027