MMsINC Database Search


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MMsINC code: MMs00702574

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1c2c(ccc(OC(=O)c3occc3)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C19H18O5/c1-3-4-6-13-11-17(20)24-18-12(2)15(9-8-14(13)18)23-19(21)16-7-5-10-22-16/h5,7-11H,3-4,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5505 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -6.67316	SlogP: 4.29982	Reactive groups: 0

Topological Properties
Globularity: 0.0461959	Sterimol/B1: 2.1674	Sterimol/B2: 2.25899	Sterimol/B3: 4.43186
Sterimol/B4: 8.34902	Sterimol/L: 17.9491

Surface and Volume Properties
Accessible surface: 586.723	Positive charged surface: 331.697	Negative charged surface: 255.026	Volume: 310
Hydrophobic surface: 462.272	Hydrophilic surface: 124.451

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.