MMsINC Database Search


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MMsINC code: MMs02064223

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O1c2c(cc(OCC=C(C)C)cc2)C(=CC1=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C22H18O4/c1-14(2)9-10-24-16-7-8-20-17(12-16)18(13-22(23)26-20)21-11-15-5-3-4-6-19(15)25-21/h3-9,11-13H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.197 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -7.35415	SlogP: 4.94579	Reactive groups: 0

Topological Properties
Globularity: 0.051002	Sterimol/B1: 2.82725	Sterimol/B2: 4.76605	Sterimol/B3: 5.59979
Sterimol/B4: 7.43498	Sterimol/L: 15.6242

Surface and Volume Properties
Accessible surface: 624.019	Positive charged surface: 351.356	Negative charged surface: 266.917	Volume: 334
Hydrophobic surface: 522.523	Hydrophilic surface: 101.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.