MMsINC Database Search


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MMsINC code: MMs02182733

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1COC(CC(OCC(=O)c2ccccc2)=O)C1c1ccccc1

InChI:

InChI=1/C19H18O5/c20-16(14-7-3-1-4-8-14)12-22-18(21)11-17-19(24-13-23-17)15-9-5-2-6-10-15/h1-10,17,19H,11-13H2/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4322 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -3.8874	SlogP: 3.0123	Reactive groups: 1

Topological Properties
Globularity: 0.046717	Sterimol/B1: 2.55005	Sterimol/B2: 3.55719	Sterimol/B3: 3.97031
Sterimol/B4: 8.33676	Sterimol/L: 16.3615

Surface and Volume Properties
Accessible surface: 595.204	Positive charged surface: 355.656	Negative charged surface: 239.548	Volume: 307.875
Hydrophobic surface: 473.233	Hydrophilic surface: 121.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.