MMsINC Database Search


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MMsINC code: MMs00632130

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

o1c(ccc1COC(=O)c1cc2c(cc1O)cccc2)C(OCC)=O

InChI:

InChI=1/C19H16O6/c1-2-23-19(22)17-8-7-14(25-17)11-24-18(21)15-9-12-5-3-4-6-13(12)10-16(15)20/h3-10,20H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2887 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.66387	SlogP: 3.9385	Reactive groups: 0

Topological Properties
Globularity: 0.0831139	Sterimol/B1: 2.19728	Sterimol/B2: 3.23837	Sterimol/B3: 6.47528
Sterimol/B4: 7.01507	Sterimol/L: 17.339

Surface and Volume Properties
Accessible surface: 615.622	Positive charged surface: 365.263	Negative charged surface: 240.285	Volume: 313.375
Hydrophobic surface: 457.269	Hydrophilic surface: 158.353

Pharmacophoric Properties
Hydrogen bond donors: 1	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.