MMsINC Database Search


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MMsINC code: MMs00605623

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1c2c(ccc(OCc3ccccc3OC)c2)C(=CC1=O)CC

InChI:

InChI=1/C19H18O4/c1-3-13-10-19(20)23-18-11-15(8-9-16(13)18)22-12-14-6-4-5-7-17(14)21-2/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8405 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.48528	SlogP: 4.253	Reactive groups: 0

Topological Properties
Globularity: 0.0161934	Sterimol/B1: 2.09498	Sterimol/B2: 3.13643	Sterimol/B3: 3.48009
Sterimol/B4: 7.0957	Sterimol/L: 16.3109

Surface and Volume Properties
Accessible surface: 563.258	Positive charged surface: 356.614	Negative charged surface: 206.643	Volume: 303
Hydrophobic surface: 466.031	Hydrophilic surface: 97.227

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.