MMsINC Database Search


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MMsINC code: MMs00621622

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(ccc(OC(=O)C3CC3)c2)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C21H18O4/c1-13-17-10-9-16(24-20(22)15-7-8-15)12-19(17)25-21(23)18(13)11-14-5-3-2-4-6-14/h2-6,9-10,12,15H,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.632 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -5.59538	SlogP: 3.93717	Reactive groups: 0

Topological Properties
Globularity: 0.056022	Sterimol/B1: 2.13587	Sterimol/B2: 2.92609	Sterimol/B3: 4.93909
Sterimol/B4: 6.43061	Sterimol/L: 18.1779

Surface and Volume Properties
Accessible surface: 584.527	Positive charged surface: 326.448	Negative charged surface: 258.079	Volume: 323.375
Hydrophobic surface: 460.512	Hydrophilic surface: 124.015

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.