MMsINC Database Search


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MMsINC code: MMs01327427

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(ccc(OCc3ccccc3)c2C)C(=CC1=O)CC

InChI:

InChI=1/C19H18O3/c1-3-15-11-18(20)22-19-13(2)17(10-9-16(15)19)21-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3584 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.59537	SlogP: 4.55282	Reactive groups: 0

Topological Properties
Globularity: 0.054419	Sterimol/B1: 2.43371	Sterimol/B2: 2.9302	Sterimol/B3: 4.42954
Sterimol/B4: 7.17107	Sterimol/L: 16.2945

Surface and Volume Properties
Accessible surface: 553.202	Positive charged surface: 329.273	Negative charged surface: 223.929	Volume: 293
Hydrophobic surface: 467.436	Hydrophilic surface: 85.766

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.