MMsINC Database Search


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MMsINC code: MMs02565586

Type: Neutral
Formula: C₂₂H₂₄O₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCCOC(C)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C22H24O4/c1-14(2)24-11-12-25-22-20(23)18-10-7-16(4)13-19(18)26-21(22)17-8-5-15(3)6-9-17/h5-10,13-14H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7763 kcal/mol

Physical Properties
Molecular Weight: 352.43 g/mol	logS: -6.3798	SlogP: 4.68894	Reactive groups: 1

Topological Properties
Globularity: 0.0552488	Sterimol/B1: 2.21617	Sterimol/B2: 3.32315	Sterimol/B3: 3.68244
Sterimol/B4: 11.1555	Sterimol/L: 16.6289

Surface and Volume Properties
Accessible surface: 654.441	Positive charged surface: 432.449	Negative charged surface: 221.992	Volume: 355.625
Hydrophobic surface: 578.072	Hydrophilic surface: 76.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.