MMsINC Database Search


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MMsINC code: MMs01355949

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O1CCC(OC(=O)c2cc(OC)c(OCc3ccccc3)cc2)C1=O

InChI:

InChI=1/C19H18O6/c1-22-17-11-14(18(20)25-16-9-10-23-19(16)21)7-8-15(17)24-12-13-5-3-2-4-6-13/h2-8,11,16H,9-10,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.392 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.39405	SlogP: 3.0129	Reactive groups: 0

Topological Properties
Globularity: 0.0430536	Sterimol/B1: 2.28332	Sterimol/B2: 3.50318	Sterimol/B3: 3.82851
Sterimol/B4: 8.48558	Sterimol/L: 19.2727

Surface and Volume Properties
Accessible surface: 622.694	Positive charged surface: 398.507	Negative charged surface: 224.187	Volume: 318.375
Hydrophobic surface: 509.879	Hydrophilic surface: 112.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.