MMsINC Database Search


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MMsINC code: MMs00605549

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OCc1ccccc1OC)c2C

InChI:

InChI=1/C22H22O4/c1-14-19(25-13-15-7-3-6-10-20(15)24-2)12-11-17-16-8-4-5-9-18(16)22(23)26-21(14)17/h3,6-7,10-12H,4-5,8-9,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1687 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -6.07588	SlogP: 5.09562	Reactive groups: 0

Topological Properties
Globularity: 0.012055	Sterimol/B1: 2.10548	Sterimol/B2: 2.92684	Sterimol/B3: 2.98306
Sterimol/B4: 8.43605	Sterimol/L: 18.1783

Surface and Volume Properties
Accessible surface: 610.021	Positive charged surface: 416.767	Negative charged surface: 193.254	Volume: 340.875
Hydrophobic surface: 549.667	Hydrophilic surface: 60.354

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.